2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

C104H135Cl2F7N4O — CID 157428279

IUPAC2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
SMILESCOc1cc(C(C)C)ccc1C.Cc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/C11H13F3.2C11H13N.C11H16O.C11H16.C10H13Cl.C10H12F3N.C10H13F.C10H14.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)10-4-5-11(7-12)9(3)6-10;1-8(2)10-5-4-9(3)11(6-10)7-12;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;2*4-6,8H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyBQFLOULBKOFLKO-UHFFFAOYSA-N
MW1661.14 g/mol
LogP33.52
Rot. Bonds11

About 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (PubChem CID 157428279) has the molecular formula C104H135Cl2F7N4O and a molecular weight of 1661.14 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
PubChem CID157428279
Molecular FormulaC104H135Cl2F7N4O
Molecular Weight1661.14 g/mol
Exact Mass1658.99
IUPAC Name2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
SMILESCOc1cc(C(C)C)ccc1C.Cc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/C11H13F3.2C11H13N.C11H16O.C11H16.C10H13Cl.C10H12F3N.C10H13F.C10H14.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)10-4-5-11(7-12)9(3)6-10;1-8(2)10-5-4-9(3)11(6-10)7-12;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;2*4-6,8H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyBQFLOULBKOFLKO-UHFFFAOYSA-N
XLogP33.52
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001661.14
LogP ≤ 533.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (CID 157428279) is 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is COc1cc(C(C)C)ccc1C.Cc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl.
What is the InChIKey of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The InChIKey is BQFLOULBKOFLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.2C11H13N.C11H16O.C11H16.C10H13Cl.C10H12F3N.C10H13F.C10H14.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)10-4-5-11(7-12)9(3)6-10;1-8(2)10-5-4-9(3)11(6-10)7-12;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;2*4-6,8H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3.
What are the key properties of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine has a molecular weight of 1661.14 g/mol, XLogP of 33.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 157428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).