2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile

C70H86ClF9N2 — CID 159624694

IUPAC2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(F)cc1.CC(C)c1ccnc(C(F)F)c1F.Cc1c(F)cc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F
InChIInChI=1S/C11H14F2.C11H13N.C10H13Cl.C10H12F2.C10H13F.C9H10F3N.C9H11F/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-5(2)6-3-4-13-8(7(6)10)9(11)12;1-7(2)8-3-5-9(10)6-4-8/h4-7,11H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-5,9H,1-2H3;3-7H,1-2H3
InChIKeyMOIKCNSXJLMDIW-UHFFFAOYSA-N
MW1161.91 g/mol
LogP23.70
Rot. Bonds9

About 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile

2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile (PubChem CID 159624694) has the molecular formula C70H86ClF9N2 and a molecular weight of 1161.91 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile
PubChem CID159624694
Molecular FormulaC70H86ClF9N2
Molecular Weight1161.91 g/mol
Exact Mass1160.63
IUPAC Name2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(F)cc1.CC(C)c1ccnc(C(F)F)c1F.Cc1c(F)cc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F
InChIInChI=1S/C11H14F2.C11H13N.C10H13Cl.C10H12F2.C10H13F.C9H10F3N.C9H11F/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-5(2)6-3-4-13-8(7(6)10)9(11)12;1-7(2)8-3-5-9(10)6-4-8/h4-7,11H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-5,9H,1-2H3;3-7H,1-2H3
InChIKeyMOIKCNSXJLMDIW-UHFFFAOYSA-N
XLogP23.70
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.91
LogP ≤ 523.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[3-Chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile
CID 66829716
4,4'-(4''-(tert-Butyl)-4-chloro-6'-phenyl-5'-(4-(trifluoromethyl)phenyl)-[1,1':2',1''-terphenyl]-3',4'-diyl)dipyridine
CID 86341907
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
5-[3-Chloro-4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 25184446
4-[[[1-(5-Chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile
CID 58920126
5-[[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 58920256
3-[[[1-(5-Chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzonitrile
CID 58920810
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
2-[4-[4-(2-Chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine
CID 59257242
5-[[[1-(5-Chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]-2-fluorobenzonitrile
CID 72463257
2-(2,4-Difluoro-5-methylphenyl)-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine
CID 89615991

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile?
The IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile (CID 159624694) is 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile?
The canonical SMILES for 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile is CC(C)c1ccc(F)cc1.CC(C)c1ccnc(C(F)F)c1F.Cc1c(F)cc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.
What is the InChIKey of 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile?
The InChIKey is MOIKCNSXJLMDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2.C11H13N.C10H13Cl.C10H12F2.C10H13F.C9H10F3N.C9H11F/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-5(2)6-3-4-13-8(7(6)10)9(11)12;1-7(2)8-3-5-9(10)6-4-8/h4-7,11H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-5,9H,1-2H3;3-7H,1-2H3.
What are the key properties of 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile?
2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile has a molecular weight of 1161.91 g/mol, XLogP of 23.70, 9 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;2-(difluoromethyl)-3-fluoro-4-propan-2-ylpyridine;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 159624694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).