2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

C31H41F3 — CID 58953340

IUPAC2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(C)cc4)c(C(F)F)c3F)CC2)CC1
InChIInChI=1S/C31H41F3/c1-3-4-5-6-22-9-13-23(14-10-22)24-15-17-26(18-16-24)28-20-19-27(29(30(28)32)31(33)34)25-11-7-21(2)8-12-25/h7-8,11-12,19-20,22-24,26,31H,3-6,9-10,13-18H2,1-2H3
InChIKeyDXVWECPYBPVJIL-UHFFFAOYSA-N
MW470.66 g/mol
LogP10.40
Rot. Bonds8

About 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (PubChem CID 58953340) has the molecular formula C31H41F3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
PubChem CID58953340
Molecular FormulaC31H41F3
Molecular Weight470.66 g/mol
Exact Mass470.32
IUPAC Name2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(c3ccc(-c4ccc(C)cc4)c(C(F)F)c3F)CC2)CC1
InChIInChI=1S/C31H41F3/c1-3-4-5-6-22-9-13-23(14-10-22)24-15-17-26(18-16-24)28-20-19-27(29(30(28)32)31(33)34)25-11-7-21(2)8-12-25/h7-8,11-12,19-20,22-24,26,31H,3-6,9-10,13-18H2,1-2H3
InChIKeyDXVWECPYBPVJIL-UHFFFAOYSA-N
XLogP10.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 58953294
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 77345581
2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
CID 14548547
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
1-[4-[2,3-difluoro-4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
CID 77345584
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (CID 58953340) is 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is CCCCCC1CCC(C2CCC(c3ccc(-c4ccc(C)cc4)c(C(F)F)c3F)CC2)CC1.
What is the InChIKey of 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
The InChIKey is DXVWECPYBPVJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3/c1-3-4-5-6-22-9-13-23(14-10-22)24-15-17-26(18-16-24)28-20-19-27(29(30(28)32)31(33)34)25-11-7-21(2)8-12-25/h7-8,11-12,19-20,22-24,26,31H,3-6,9-10,13-18H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?
2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene has a molecular weight of 470.66 g/mol, XLogP of 10.40, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 58953340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).