1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene

C117H132Cl4F27NO5S — CID 159211321

IUPAC1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
SMILESCC(C)c1c(F)cc(F)cc1F.CC(C)c1cc(Cl)ccc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1cc(OC(F)(F)F)ccc1F.CC(C)c1ccc(C(F)(F)F)cc1F.CC(C)c1ccc(CNS(C)(=O)=O)cc1.CC(C)c1ccc(Cl)cc1F.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(OC(F)(F)F)cc1F.CC(C)c1ccc(OCC(F)(F)F)cc1.CC(C)c1cccc(Cl)c1F.Cc1cccc(C(C)C)c1Cl
InChIInChI=1S/C11H13F3O.C11H17NO2S.C10H13Cl.2C10H10F4O.2C10H10F4.3C9H10ClF.C9H9F3.C9H10F2/c1-8(2)9-3-5-10(6-4-9)15-7-11(12,13)14;1-9(2)11-6-4-10(5-7-11)8-12-15(3,13)14;1-7(2)9-6-4-5-8(3)10(9)11;1-6(2)8-5-7(3-4-9(8)11)15-10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)15-10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-4-3-5-8(10)9(7)11;1-5(2)9-7(11)3-6(10)4-8(9)12;1-6(2)7-3-8(10)5-9(11)4-7/h3-6,8H,7H2,1-2H3;4-7,9,12H,8H2,1-3H3;4-7H,1-3H3;2*3-6H,1-2H3;2*3-6H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyKQNIZSOJWCXGEE-UHFFFAOYSA-N
MW2319.17 g/mol
LogP42.14
Rot. Bonds19

About 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene

1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene (PubChem CID 159211321) has the molecular formula C117H132Cl4F27NO5S and a molecular weight of 2319.17 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
PubChem CID159211321
Molecular FormulaC117H132Cl4F27NO5S
Molecular Weight2319.17 g/mol
Exact Mass2315.81
IUPAC Name1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
SMILESCC(C)c1c(F)cc(F)cc1F.CC(C)c1cc(Cl)ccc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1cc(OC(F)(F)F)ccc1F.CC(C)c1ccc(C(F)(F)F)cc1F.CC(C)c1ccc(CNS(C)(=O)=O)cc1.CC(C)c1ccc(Cl)cc1F.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(OC(F)(F)F)cc1F.CC(C)c1ccc(OCC(F)(F)F)cc1.CC(C)c1cccc(Cl)c1F.Cc1cccc(C(C)C)c1Cl
InChIInChI=1S/C11H13F3O.C11H17NO2S.C10H13Cl.2C10H10F4O.2C10H10F4.3C9H10ClF.C9H9F3.C9H10F2/c1-8(2)9-3-5-10(6-4-9)15-7-11(12,13)14;1-9(2)11-6-4-10(5-7-11)8-12-15(3,13)14;1-7(2)9-6-4-5-8(3)10(9)11;1-6(2)8-5-7(3-4-9(8)11)15-10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)15-10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-4-3-5-8(10)9(7)11;1-5(2)9-7(11)3-6(10)4-8(9)12;1-6(2)7-3-8(10)5-9(11)4-7/h3-6,8H,7H2,1-2H3;4-7,9,12H,8H2,1-3H3;4-7H,1-3H3;2*3-6H,1-2H3;2*3-6H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3
InChIKeyKQNIZSOJWCXGEE-UHFFFAOYSA-N
XLogP42.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms155
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002319.17
LogP ≤ 542.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene?
The IUPAC name of 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene (CID 159211321) is 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene is CC(C)c1c(F)cc(F)cc1F.CC(C)c1cc(Cl)ccc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1cc(OC(F)(F)F)ccc1F.CC(C)c1ccc(C(F)(F)F)cc1F.CC(C)c1ccc(CNS(C)(=O)=O)cc1.CC(C)c1ccc(Cl)cc1F.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(OC(F)(F)F)cc1F.CC(C)c1ccc(OCC(F)(F)F)cc1.CC(C)c1cccc(Cl)c1F.Cc1cccc(C(C)C)c1Cl.
What is the InChIKey of 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene?
The InChIKey is KQNIZSOJWCXGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.C11H17NO2S.C10H13Cl.2C10H10F4O.2C10H10F4.3C9H10ClF.C9H9F3.C9H10F2/c1-8(2)9-3-5-10(6-4-9)15-7-11(12,13)14;1-9(2)11-6-4-10(5-7-11)8-12-15(3,13)14;1-7(2)9-6-4-5-8(3)10(9)11;1-6(2)8-5-7(3-4-9(8)11)15-10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)15-10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-4-3-5-8(10)9(7)11;1-5(2)9-7(11)3-6(10)4-8(9)12;1-6(2)7-3-8(10)5-9(11)4-7/h3-6,8H,7H2,1-2H3;4-7,9,12H,8H2,1-3H3;4-7H,1-3H3;2*3-6H,1-2H3;2*3-6H,1-2H3;3*3-6H,1-2H3;3-5H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene?
1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene has a molecular weight of 2319.17 g/mol, XLogP of 42.14, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-propan-2-ylbenzene;4-chloro-1-fluoro-2-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;2-chloro-1-methyl-3-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethoxy)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;1-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene is sourced from PubChem (CID 159211321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).