1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol

C130H167Cl2F18NO4 — CID 159483071

IUPAC1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol
SMILESC.CC(C)c1cc(C(F)(F)F)ccc1CO.CC(C)c1cc(C(F)(F)F)ccc1Cl.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1CO.CC(C)c1ccc(C(F)(F)F)cc1F.COc1ccc(C(C)C)c(C)c1.COc1ccc(C)c(C(C)C)c1.Cc1cc(C#N)ccc1C(C)C.Cc1cc(C(F)(F)F)ccc1C(C)C.Cc1cc(Cl)ccc1C(C)C.Cc1ccc(C)c(C(C)C)c1
InChIInChI=1S/C13H20.2C11H13F3O.C11H13F3.C11H13N.2C11H16O.C11H16.C10H10ClF3.C10H13Cl.C10H10F4.C9H10F2.CH4/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-7(2)10-4-3-9(11(12,13)14)5-8(10)6-15;1-7(2)10-5-9(11(12,13)14)4-3-8(10)6-15;1-7(2)10-5-4-9(6-8(10)3)11(12,13)14;1-8(2)11-5-4-10(7-12)6-9(11)3;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)11-7-10(12-4)6-5-9(11)3;1-8(2)11-7-9(3)5-6-10(11)4;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-7(2)10-5-4-9(11)6-8(10)3;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;/h6-10H,1-5H3;2*3-5,7,15H,6H2,1-2H3;4-7H,1-3H3;4-6,8H,1-3H3;2*5-8H,1-4H3;5-8H,1-4H3;3-6H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;1H4
InChIKeyLXFYMYXCMKIGQQ-UHFFFAOYSA-N
MW2220.64 g/mol
LogP43.50
Rot. Bonds16

About 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol

1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol (PubChem CID 159483071) has the molecular formula C130H167Cl2F18NO4 and a molecular weight of 2220.64 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol
PubChem CID159483071
Molecular FormulaC130H167Cl2F18NO4
Molecular Weight2220.64 g/mol
Exact Mass2218.20
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol
SMILESC.CC(C)c1cc(C(F)(F)F)ccc1CO.CC(C)c1cc(C(F)(F)F)ccc1Cl.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1CO.CC(C)c1ccc(C(F)(F)F)cc1F.COc1ccc(C(C)C)c(C)c1.COc1ccc(C)c(C(C)C)c1.Cc1cc(C#N)ccc1C(C)C.Cc1cc(C(F)(F)F)ccc1C(C)C.Cc1cc(Cl)ccc1C(C)C.Cc1ccc(C)c(C(C)C)c1
InChIInChI=1S/C13H20.2C11H13F3O.C11H13F3.C11H13N.2C11H16O.C11H16.C10H10ClF3.C10H13Cl.C10H10F4.C9H10F2.CH4/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-7(2)10-4-3-9(11(12,13)14)5-8(10)6-15;1-7(2)10-5-9(11(12,13)14)4-3-8(10)6-15;1-7(2)10-5-4-9(6-8(10)3)11(12,13)14;1-8(2)11-5-4-10(7-12)6-9(11)3;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)11-7-10(12-4)6-5-9(11)3;1-8(2)11-7-9(3)5-6-10(11)4;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-7(2)10-5-4-9(11)6-8(10)3;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;/h6-10H,1-5H3;2*3-5,7,15H,6H2,1-2H3;4-7H,1-3H3;4-6,8H,1-3H3;2*5-8H,1-4H3;5-8H,1-4H3;3-6H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;1H4
InChIKeyLXFYMYXCMKIGQQ-UHFFFAOYSA-N
XLogP43.50
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms155
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002220.64
LogP ≤ 543.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol (CID 159483071) is 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol is C.CC(C)c1cc(C(F)(F)F)ccc1CO.CC(C)c1cc(C(F)(F)F)ccc1Cl.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1CO.CC(C)c1ccc(C(F)(F)F)cc1F.COc1ccc(C(C)C)c(C)c1.COc1ccc(C)c(C(C)C)c1.Cc1cc(C#N)ccc1C(C)C.Cc1cc(C(F)(F)F)ccc1C(C)C.Cc1cc(Cl)ccc1C(C)C.Cc1ccc(C)c(C(C)C)c1.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol?
The InChIKey is LXFYMYXCMKIGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.2C11H13F3O.C11H13F3.C11H13N.2C11H16O.C11H16.C10H10ClF3.C10H13Cl.C10H10F4.C9H10F2.CH4/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-7(2)10-4-3-9(11(12,13)14)5-8(10)6-15;1-7(2)10-5-9(11(12,13)14)4-3-8(10)6-15;1-7(2)10-5-4-9(6-8(10)3)11(12,13)14;1-8(2)11-5-4-10(7-12)6-9(11)3;1-8(2)11-6-5-10(12-4)7-9(11)3;1-8(2)11-7-10(12-4)6-5-9(11)3;1-8(2)11-7-9(3)5-6-10(11)4;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-7(2)10-5-4-9(11)6-8(10)3;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;/h6-10H,1-5H3;2*3-5,7,15H,6H2,1-2H3;4-7H,1-3H3;4-6,8H,1-3H3;2*5-8H,1-4H3;5-8H,1-4H3;3-6H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;1H4.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol?
1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 2220.64 g/mol, XLogP of 43.50, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;4-chloro-2-methyl-1-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;methane;4-methoxy-1-methyl-2-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;3-methyl-4-propan-2-ylbenzonitrile;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol;[2-propan-2-yl-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 159483071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).