2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile

C61H75Cl2F7N2 — CID 159721488

IUPAC2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C#N)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/2C11H13F3.C10H13Cl.C10H13F.C10H11N.C9H12ClN/c2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;2*1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-9(10)7(3)11-5-8/h2*4-7H,1-3H3;2*4-7H,1-3H3;3-6,8H,1-2H3;4-6H,1-3H3
InChIKeyNACBXJRYDMAHCP-UHFFFAOYSA-N
MW1040.18 g/mol
LogP21.15
Rot. Bonds6

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

2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile (PubChem CID 159721488) has the molecular formula C61H75Cl2F7N2 and a molecular weight of 1040.18 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile
PubChem CID159721488
Molecular FormulaC61H75Cl2F7N2
Molecular Weight1040.18 g/mol
Exact Mass1038.52
IUPAC Name2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C#N)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/2C11H13F3.C10H13Cl.C10H13F.C10H11N.C9H12ClN/c2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;2*1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-9(10)7(3)11-5-8/h2*4-7H,1-3H3;2*4-7H,1-3H3;3-6,8H,1-2H3;4-6H,1-3H3
InChIKeyNACBXJRYDMAHCP-UHFFFAOYSA-N
XLogP21.15
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.18
LogP ≤ 521.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2,2'-(4,4'-Di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(5-chloro-3-fluoropyridine)
CID 155908919
4-[[[1-(5-Chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile
CID 58920126
2-[[[1-(5-Chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile
CID 58921309
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58921703
4-[2-(3-Chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile
CID 90094390
5-[2-(3-Chloro-4-fluorophenyl)-3-pyridinyl]-2-fluorobenzonitrile
CID 90094569
5-[2-(3-Chlorophenyl)-3-pyridinyl]-2-fluorobenzonitrile
CID 90094726
4-[2-(3-Chlorophenyl)-3-pyridinyl]-2-fluorobenzonitrile
CID 90094796
4-[2-(5-Chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile
CID 121264747
4-[2-(3-Chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile
CID 123956832
2-[4-[5-Tert-butyl-2-[3-(5-tert-butyl-2-chlorophenyl)-5-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134179081
[3-chloro-5-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridinyl]methanamine
CID 134225320

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;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile?
The IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile (CID 159721488) is 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile?
The canonical SMILES for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile is CC(C)c1ccc(C#N)cc1.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.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;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile?
The InChIKey is NACBXJRYDMAHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13F3.C10H13Cl.C10H13F.C10H11N.C9H12ClN/c2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;2*1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-9(10)7(3)11-5-8/h2*4-7H,1-3H3;2*4-7H,1-3H3;3-6,8H,1-2H3;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;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile?
2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile has a molecular weight of 1040.18 g/mol, XLogP of 21.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 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;2-fluoro-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);4-propan-2-ylbenzonitrile is sourced from PubChem (CID 159721488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).