3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile

C180H230F8N12O21S4 — CID 159542413

IUPAC3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1c(F)cc(C#N)cc1F.CC(C)c1c(F)cc(C(N)=O)cc1F.CC(C)c1ccc(C#N)cc1F.CC(C)c1ccc(C(N)=O)cc1F.CC(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)c1ccc2c(c1)NCC2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1cccc2c1OOC2.CC(C)c1ccccc1CS(C)(=O)=O.CC(C)c1ccccc1OCC(N)=O.CC(C)c1ccccc1S(C)(=O)=O.CC(C)c1cncc(C#N)c1.CC(C)c1cnccc1F.COC(=O)COc1ccccc1C(C)C.COc1cc(C)c(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1cccnc1C(C)C
InChIInChI=1S/C12H16O3.C11H15NO2.C11H15N.C11H16O2S.C10H11F2NO.C10H9F2N.C10H12FNO.C10H10FN.C10H13FO2S.C10H15NO.2C10H14O2S.2C10H12O2.C9H10N2.C9H13NO.C9H13N.C8H10FN/c1-9(2)10-6-4-5-7-11(10)15-8-12(13)14-3;1-8(2)9-5-3-4-6-10(9)14-7-11(12)13;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-9(2)11-7-5-4-6-10(11)8-14(3,12)13;1-5(2)9-7(11)3-6(10(13)14)4-8(9)12;1-6(2)10-8(11)3-7(5-13)4-9(10)12;1-6(2)8-4-3-7(10(12)13)5-9(8)11;1-7(2)9-4-3-8(6-12)5-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-6-11-10(12-4)5-8(9)3;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-7(2)9-3-8(4-10)5-11-6-9;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-8(3)5-4-6-10-9;1-6(2)7-5-10-4-3-8(7)9/h4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3,(H2,12,13);3-4,7-8,12H,5-6H2,1-2H3;4-7,9H,8H2,1-3H3;3-5H,1-2H3,(H2,13,14);3-4,6H,1-2H3;3-6H,1-2H3,(H2,12,13);3-5,7H,1-2H3;4-7H,1-3H3;5-7H,1-4H3;2*4-8H,1-3H3;2*3-5,7H,6H2,1-2H3;3,5-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-6H,1-2H3
InChIKeyMEJPJDPEOCMRSK-UHFFFAOYSA-N
MW3178.13 g/mol
LogP42.81
Rot. Bonds33

About 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile

3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile (PubChem CID 159542413) has the molecular formula C180H230F8N12O21S4 and a molecular weight of 3178.13 g/mol. Its IUPAC name is 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile
PubChem CID159542413
Molecular FormulaC180H230F8N12O21S4
Molecular Weight3178.13 g/mol
Exact Mass3175.61
IUPAC Name3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1c(F)cc(C#N)cc1F.CC(C)c1c(F)cc(C(N)=O)cc1F.CC(C)c1ccc(C#N)cc1F.CC(C)c1ccc(C(N)=O)cc1F.CC(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)c1ccc2c(c1)NCC2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1cccc2c1OOC2.CC(C)c1ccccc1CS(C)(=O)=O.CC(C)c1ccccc1OCC(N)=O.CC(C)c1ccccc1S(C)(=O)=O.CC(C)c1cncc(C#N)c1.CC(C)c1cnccc1F.COC(=O)COc1ccccc1C(C)C.COc1cc(C)c(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1cccnc1C(C)C
InChIInChI=1S/C12H16O3.C11H15NO2.C11H15N.C11H16O2S.C10H11F2NO.C10H9F2N.C10H12FNO.C10H10FN.C10H13FO2S.C10H15NO.2C10H14O2S.2C10H12O2.C9H10N2.C9H13NO.C9H13N.C8H10FN/c1-9(2)10-6-4-5-7-11(10)15-8-12(13)14-3;1-8(2)9-5-3-4-6-10(9)14-7-11(12)13;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-9(2)11-7-5-4-6-10(11)8-14(3,12)13;1-5(2)9-7(11)3-6(10(13)14)4-8(9)12;1-6(2)10-8(11)3-7(5-13)4-9(10)12;1-6(2)8-4-3-7(10(12)13)5-9(8)11;1-7(2)9-4-3-8(6-12)5-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-6-11-10(12-4)5-8(9)3;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-7(2)9-3-8(4-10)5-11-6-9;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-8(3)5-4-6-10-9;1-6(2)7-5-10-4-3-8(7)9/h4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3,(H2,12,13);3-4,7-8,12H,5-6H2,1-2H3;4-7,9H,8H2,1-3H3;3-5H,1-2H3,(H2,13,14);3-4,6H,1-2H3;3-6H,1-2H3,(H2,12,13);3-5,7H,1-2H3;4-7H,1-3H3;5-7H,1-4H3;2*4-8H,1-3H3;2*3-5,7H,6H2,1-2H3;3,5-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-6H,1-2H3
InChIKeyMEJPJDPEOCMRSK-UHFFFAOYSA-N
XLogP42.81
TPSA513.82 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003178.13
LogP ≤ 542.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-Fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;5-propan-2-yl-1,3-benzodioxole;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 157457156
3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;3-methoxy-2-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile;2-propan-2-yl-5-(trifluoromethyl)pyridine
CID 161235124
3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile
CID 162088114

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile (CID 159542413) is 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile is CC(C)c1c(F)cc(C#N)cc1F.CC(C)c1c(F)cc(C(N)=O)cc1F.CC(C)c1ccc(C#N)cc1F.CC(C)c1ccc(C(N)=O)cc1F.CC(C)c1ccc(S(C)(=O)=O)cc1F.CC(C)c1ccc2c(c1)NCC2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1cccc2c1OOC2.CC(C)c1ccccc1CS(C)(=O)=O.CC(C)c1ccccc1OCC(N)=O.CC(C)c1ccccc1S(C)(=O)=O.CC(C)c1cncc(C#N)c1.CC(C)c1cnccc1F.COC(=O)COc1ccccc1C(C)C.COc1cc(C)c(C(C)C)cn1.COc1ccc(C(C)C)cn1.Cc1cccnc1C(C)C.
What is the InChIKey of 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is MEJPJDPEOCMRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C11H15NO2.C11H15N.C11H16O2S.C10H11F2NO.C10H9F2N.C10H12FNO.C10H10FN.C10H13FO2S.C10H15NO.2C10H14O2S.2C10H12O2.C9H10N2.C9H13NO.C9H13N.C8H10FN/c1-9(2)10-6-4-5-7-11(10)15-8-12(13)14-3;1-8(2)9-5-3-4-6-10(9)14-7-11(12)13;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-9(2)11-7-5-4-6-10(11)8-14(3,12)13;1-5(2)9-7(11)3-6(10(13)14)4-8(9)12;1-6(2)10-8(11)3-7(5-13)4-9(10)12;1-6(2)8-4-3-7(10(12)13)5-9(8)11;1-7(2)9-4-3-8(6-12)5-10(9)11;1-7(2)9-5-4-8(6-10(9)11)14(3,12)13;1-7(2)9-6-11-10(12-4)5-8(9)3;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-7(2)9-3-8(4-10)5-11-6-9;1-7(2)8-4-5-9(11-3)10-6-8;1-7(2)9-8(3)5-4-6-10-9;1-6(2)7-5-10-4-3-8(7)9/h4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3,(H2,12,13);3-4,7-8,12H,5-6H2,1-2H3;4-7,9H,8H2,1-3H3;3-5H,1-2H3,(H2,13,14);3-4,6H,1-2H3;3-6H,1-2H3,(H2,12,13);3-5,7H,1-2H3;4-7H,1-3H3;5-7H,1-4H3;2*4-8H,1-3H3;2*3-5,7H,6H2,1-2H3;3,5-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-6H,1-2H3.
What are the key properties of 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile?
3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 3178.13 g/mol, XLogP of 42.81, 33 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-3-propan-2-ylpyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;methyl 2-(2-propan-2-ylphenoxy)acetate;3-methyl-2-propan-2-ylpyridine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3H-1,2-benzodioxole;6-propan-2-yl-2,3-dihydro-1H-indole;2-(2-propan-2-ylphenoxy)acetamide;5-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 159542413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).