2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene

C33H39F3 — CID 67730226

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C33H39F3/c1-3-5-6-7-9-27-18-21-30(33(36)32(27)35)26-16-14-24(15-17-26)28-19-20-29(31(34)22-28)25-12-10-23(8-4-2)11-13-25/h14-23,25H,3-13H2,1-2H3
InChIKeyXAQMXGDWISTKOJ-UHFFFAOYSA-N
MW492.67 g/mol
LogP10.63
Rot. Bonds10

About 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene

2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene (PubChem CID 67730226) has the molecular formula C33H39F3 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
PubChem CID67730226
Molecular FormulaC33H39F3
Molecular Weight492.67 g/mol
Exact Mass492.30
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C33H39F3/c1-3-5-6-7-9-27-18-21-30(33(36)32(27)35)26-16-14-24(15-17-26)28-19-20-29(31(34)22-28)25-12-10-23(8-4-2)11-13-25/h14-23,25H,3-13H2,1-2H3
InChIKeyXAQMXGDWISTKOJ-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 510.63
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-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
2,3-difluoro-1-[4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-pent-2-enylbenzene
CID 77343546
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene (CID 67730226) is 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene is CCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene?
The InChIKey is XAQMXGDWISTKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3/c1-3-5-6-7-9-27-18-21-30(33(36)32(27)35)26-16-14-24(15-17-26)28-19-20-29(31(34)22-28)25-12-10-23(8-4-2)11-13-25/h14-23,25H,3-13H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene?
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene has a molecular weight of 492.67 g/mol, XLogP of 10.63, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene is sourced from PubChem (CID 67730226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).