1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine

C225H250ClF45N14O23S — CID 159881536

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
SMILESCC(C)C(=O)Cc1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)C(=O)Cc1ccccc1C(F)(F)F.CC(C)C(=O)Cc1ccncc1C(=O)O.CC(C)C(=O)c1cc(C(F)(F)F)ccn1.CC(C)C(=O)c1ccc(C(F)(F)F)c(F)c1.CC(C)C(=O)c1ccc(C(F)(F)F)cc1.CC(C)C(=O)c1ccc(C(F)(F)F)cc1F.CC(C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)C(=O)c1ccc(F)c(C(F)(F)F)c1.CC(C)C(=O)c1cccc(C(F)(F)F)c1.CC(C)C(=O)c1ccnc(C(F)(F)F)c1.CC(C)C(=O)c1cnccc1C(F)(F)F.CC(C)CCc1cccc(C(F)(F)F)c1.CC(C)CCc1ccccc1C(F)(F)F.CC(C)Cc1cccc(C(F)(F)F)c1.CC(C)c1nccc(-c2ccccc2)n1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.COC(=O)c1cc(C)nc(C(C)C)n1.COC(=O)c1cccc(C(=O)C(C)C)c1.Cc1ccnc(C(C)C)n1
InChIInChI=1S/C13H14N2.C13H16O5S.C12H13F3O.2C12H15F3.C12H14O3.C11H10ClF3O.3C11H10F4O.2C11H11F3O.C11H13F3.C11H13NO3.3C10H10F3NO.C10H14N2O2.C8H9F3N2.C8H12N2.C7H10N2/c1-10(2)13-14-9-8-12(15-13)11-6-4-3-5-7-11;1-8(2)12(14)6-9-4-5-10(19(3,17)18)7-11(9)13(15)16;1-8(2)11(16)7-9-5-3-4-6-10(9)12(13,14)15;1-9(2)6-7-10-4-3-5-11(8-10)12(13,14)15;1-9(2)7-8-10-5-3-4-6-11(10)12(13,14)15;1-8(2)11(13)9-5-4-6-10(7-9)12(14)15-3;2*1-6(2)10(16)7-3-4-9(12)8(5-7)11(13,14)15;1-6(2)10(16)8-4-3-7(5-9(8)12)11(13,14)15;1-6(2)10(16)7-3-4-8(9(12)5-7)11(13,14)15;1-7(2)10(15)8-3-5-9(6-4-8)11(12,13)14;1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14;1-8(2)6-9-4-3-5-10(7-9)11(12,13)14;1-7(2)10(13)5-8-3-4-12-6-9(8)11(14)15;1-6(2)9(15)7-5-14-4-3-8(7)10(11,12)13;1-6(2)9(15)8-5-7(3-4-14-8)10(11,12)13;1-6(2)9(15)7-3-4-14-8(5-7)10(11,12)13;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-6(2)8-9-5-4-7(3)10-8;1-6(2)7-8-4-3-5-9-7/h3-10H,1-2H3;4-5,7-8H,6H2,1-3H3,(H,15,16);3-6,8H,7H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;3-6,9H,7-8H2,1-2H3;4-8H,1-3H3;4*3-6H,1-2H3;2*3-7H,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3,(H,14,15);3*3-6H,1-2H3;5-6H,1-4H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,1-2H3
InChIKeyNTOWCVNIPJUXGD-UHFFFAOYSA-N
MW4440.98 g/mol
LogP63.62
Rot. Bonds48

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine

1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine (PubChem CID 159881536) has the molecular formula C225H250ClF45N14O23S and a molecular weight of 4440.98 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
PubChem CID159881536
Molecular FormulaC225H250ClF45N14O23S
Molecular Weight4440.98 g/mol
Exact Mass4437.75
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine
SMILESCC(C)C(=O)Cc1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)C(=O)Cc1ccccc1C(F)(F)F.CC(C)C(=O)Cc1ccncc1C(=O)O.CC(C)C(=O)c1cc(C(F)(F)F)ccn1.CC(C)C(=O)c1ccc(C(F)(F)F)c(F)c1.CC(C)C(=O)c1ccc(C(F)(F)F)cc1.CC(C)C(=O)c1ccc(C(F)(F)F)cc1F.CC(C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)C(=O)c1ccc(F)c(C(F)(F)F)c1.CC(C)C(=O)c1cccc(C(F)(F)F)c1.CC(C)C(=O)c1ccnc(C(F)(F)F)c1.CC(C)C(=O)c1cnccc1C(F)(F)F.CC(C)CCc1cccc(C(F)(F)F)c1.CC(C)CCc1ccccc1C(F)(F)F.CC(C)Cc1cccc(C(F)(F)F)c1.CC(C)c1nccc(-c2ccccc2)n1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.COC(=O)c1cc(C)nc(C(C)C)n1.COC(=O)c1cccc(C(=O)C(C)C)c1.Cc1ccnc(C(C)C)n1
InChIInChI=1S/C13H14N2.C13H16O5S.C12H13F3O.2C12H15F3.C12H14O3.C11H10ClF3O.3C11H10F4O.2C11H11F3O.C11H13F3.C11H13NO3.3C10H10F3NO.C10H14N2O2.C8H9F3N2.C8H12N2.C7H10N2/c1-10(2)13-14-9-8-12(15-13)11-6-4-3-5-7-11;1-8(2)12(14)6-9-4-5-10(19(3,17)18)7-11(9)13(15)16;1-8(2)11(16)7-9-5-3-4-6-10(9)12(13,14)15;1-9(2)6-7-10-4-3-5-11(8-10)12(13,14)15;1-9(2)7-8-10-5-3-4-6-11(10)12(13,14)15;1-8(2)11(13)9-5-4-6-10(7-9)12(14)15-3;2*1-6(2)10(16)7-3-4-9(12)8(5-7)11(13,14)15;1-6(2)10(16)8-4-3-7(5-9(8)12)11(13,14)15;1-6(2)10(16)7-3-4-8(9(12)5-7)11(13,14)15;1-7(2)10(15)8-3-5-9(6-4-8)11(12,13)14;1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14;1-8(2)6-9-4-3-5-10(7-9)11(12,13)14;1-7(2)10(13)5-8-3-4-12-6-9(8)11(14)15;1-6(2)9(15)7-5-14-4-3-8(7)10(11,12)13;1-6(2)9(15)8-5-7(3-4-14-8)10(11,12)13;1-6(2)9(15)7-3-4-14-8(5-7)10(11,12)13;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-6(2)8-9-5-4-7(3)10-8;1-6(2)7-8-4-3-5-9-7/h3-10H,1-2H3;4-5,7-8H,6H2,1-3H3,(H,15,16);3-6,8H,7H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;3-6,9H,7-8H2,1-2H3;4-8H,1-3H3;4*3-6H,1-2H3;2*3-7H,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3,(H,14,15);3*3-6H,1-2H3;5-6H,1-4H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,1-2H3
InChIKeyNTOWCVNIPJUXGD-UHFFFAOYSA-N
XLogP63.62
TPSA563.71 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms309
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004440.98
LogP ≤ 563.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine (CID 159881536) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine is CC(C)C(=O)Cc1ccc(S(C)(=O)=O)cc1C(=O)O.CC(C)C(=O)Cc1ccccc1C(F)(F)F.CC(C)C(=O)Cc1ccncc1C(=O)O.CC(C)C(=O)c1cc(C(F)(F)F)ccn1.CC(C)C(=O)c1ccc(C(F)(F)F)c(F)c1.CC(C)C(=O)c1ccc(C(F)(F)F)cc1.CC(C)C(=O)c1ccc(C(F)(F)F)cc1F.CC(C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)C(=O)c1ccc(F)c(C(F)(F)F)c1.CC(C)C(=O)c1cccc(C(F)(F)F)c1.CC(C)C(=O)c1ccnc(C(F)(F)F)c1.CC(C)C(=O)c1cnccc1C(F)(F)F.CC(C)CCc1cccc(C(F)(F)F)c1.CC(C)CCc1ccccc1C(F)(F)F.CC(C)Cc1cccc(C(F)(F)F)c1.CC(C)c1nccc(-c2ccccc2)n1.CC(C)c1nccc(C(F)(F)F)n1.CC(C)c1ncccn1.COC(=O)c1cc(C)nc(C(C)C)n1.COC(=O)c1cccc(C(=O)C(C)C)c1.Cc1ccnc(C(C)C)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
The InChIKey is NTOWCVNIPJUXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C13H16O5S.C12H13F3O.2C12H15F3.C12H14O3.C11H10ClF3O.3C11H10F4O.2C11H11F3O.C11H13F3.C11H13NO3.3C10H10F3NO.C10H14N2O2.C8H9F3N2.C8H12N2.C7H10N2/c1-10(2)13-14-9-8-12(15-13)11-6-4-3-5-7-11;1-8(2)12(14)6-9-4-5-10(19(3,17)18)7-11(9)13(15)16;1-8(2)11(16)7-9-5-3-4-6-10(9)12(13,14)15;1-9(2)6-7-10-4-3-5-11(8-10)12(13,14)15;1-9(2)7-8-10-5-3-4-6-11(10)12(13,14)15;1-8(2)11(13)9-5-4-6-10(7-9)12(14)15-3;2*1-6(2)10(16)7-3-4-9(12)8(5-7)11(13,14)15;1-6(2)10(16)8-4-3-7(5-9(8)12)11(13,14)15;1-6(2)10(16)7-3-4-8(9(12)5-7)11(13,14)15;1-7(2)10(15)8-3-5-9(6-4-8)11(12,13)14;1-7(2)10(15)8-4-3-5-9(6-8)11(12,13)14;1-8(2)6-9-4-3-5-10(7-9)11(12,13)14;1-7(2)10(13)5-8-3-4-12-6-9(8)11(14)15;1-6(2)9(15)7-5-14-4-3-8(7)10(11,12)13;1-6(2)9(15)8-5-7(3-4-14-8)10(11,12)13;1-6(2)9(15)7-3-4-14-8(5-7)10(11,12)13;1-6(2)9-11-7(3)5-8(12-9)10(13)14-4;1-5(2)7-12-4-3-6(13-7)8(9,10)11;1-6(2)8-9-5-4-7(3)10-8;1-6(2)7-8-4-3-5-9-7/h3-10H,1-2H3;4-5,7-8H,6H2,1-3H3,(H,15,16);3-6,8H,7H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;3-6,9H,7-8H2,1-2H3;4-8H,1-3H3;4*3-6H,1-2H3;2*3-7H,1-2H3;3-5,7-8H,6H2,1-2H3;3-4,6-7H,5H2,1-2H3,(H,14,15);3*3-6H,1-2H3;5-6H,1-4H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,1-2H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine?
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine has a molecular weight of 4440.98 g/mol, XLogP of 63.62, 48 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one;1-(3-methylbutyl)-2-(trifluoromethyl)benzene;1-(3-methylbutyl)-3-(trifluoromethyl)benzene;methyl 3-(2-methylpropanoyl)benzoate;methyl 6-methyl-2-propan-2-ylpyrimidine-4-carboxylate;2-(3-methyl-2-oxobutyl)-5-methylsulfonylbenzoic acid;4-(3-methyl-2-oxobutyl)pyridine-3-carboxylic acid;4-methyl-2-propan-2-ylpyrimidine;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;3-methyl-1-[2-(trifluoromethyl)phenyl]butan-2-one;2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-one;2-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one;2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one;4-phenyl-2-propan-2-ylpyrimidine;2-propan-2-ylpyrimidine;2-propan-2-yl-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159881536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).