1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene

C35H42F4 — CID 67730689

IUPAC1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C35H42F4/c1-3-5-7-8-9-10-24-12-14-25(15-13-24)30-22-23-31(35(39)34(30)38)27-18-16-26(17-19-27)29-21-20-28(11-6-4-2)32(36)33(29)37/h16-25H,3-15H2,1-2H3
InChIKeyPLTFDUPJXNGJTP-UHFFFAOYSA-N
MW538.71 g/mol
LogP11.55
Rot. Bonds12

About 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene

1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene (PubChem CID 67730689) has the molecular formula C35H42F4 and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
PubChem CID67730689
Molecular FormulaC35H42F4
Molecular Weight538.71 g/mol
Exact Mass538.32
IUPAC Name1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C35H42F4/c1-3-5-7-8-9-10-24-12-14-25(15-13-24)30-22-23-31(35(39)34(30)38)27-18-16-26(17-19-27)29-21-20-28(11-6-4-2)32(36)33(29)37/h16-25H,3-15H2,1-2H3
InChIKeyPLTFDUPJXNGJTP-UHFFFAOYSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]benzene
CID 77345564
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene (CID 67730689) is 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene is CCCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is PLTFDUPJXNGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F4/c1-3-5-7-8-9-10-24-12-14-25(15-13-24)30-22-23-31(35(39)34(30)38)27-18-16-26(17-19-27)29-21-20-28(11-6-4-2)32(36)33(29)37/h16-25H,3-15H2,1-2H3.
What are the key properties of 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene?
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 538.71 g/mol, XLogP of 11.55, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67730689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).