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

C29H30F4 — CID 70820686

IUPAC1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C29H30F4/c1-3-4-5-22-14-15-23(27(31)26(22)30)20-10-12-21(13-11-20)25-17-16-24(28(32)29(25)33)19-8-6-18(2)7-9-19/h10-19H,3-9H2,1-2H3
InChIKeyBXZMTCSPABZOOP-UHFFFAOYSA-N
MW454.55 g/mol
LogP9.21
Rot. Bonds6

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

1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene (PubChem CID 70820686) has the molecular formula C29H30F4 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
PubChem CID70820686
Molecular FormulaC29H30F4
Molecular Weight454.55 g/mol
Exact Mass454.23
IUPAC Name1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
SMILESCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C29H30F4/c1-3-4-5-22-14-15-23(27(31)26(22)30)20-10-12-21(13-11-20)25-17-16-24(28(32)29(25)33)19-8-6-18(2)7-9-19/h10-19H,3-9H2,1-2H3
InChIKeyBXZMTCSPABZOOP-UHFFFAOYSA-N
XLogP9.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)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-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
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67738341
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(4-ethylphenyl)phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 129065279
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]ethyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 143909052
1-[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67734076
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-2-heptyloxane
CID 67734005
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluorophenyl]-2-pentyloxane
CID 67733964

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene (CID 70820686) is 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene is CCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene?
The InChIKey is BXZMTCSPABZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4/c1-3-4-5-22-14-15-23(27(31)26(22)30)20-10-12-21(13-11-20)25-17-16-24(28(32)29(25)33)19-8-6-18(2)7-9-19/h10-19H,3-9H2,1-2H3.
What are the key properties of 1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene?
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene has a molecular weight of 454.55 g/mol, XLogP of 9.21, 6 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-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 70820686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).