2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene

C31H33F5 — CID 118858890

IUPAC2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1
InChIInChI=1S/C31H33F5/c1-2-3-4-5-20-8-12-23(13-9-20)25-16-17-26(30(35)29(25)34)24-14-10-21(11-15-24)6-7-22-18-27(32)31(36)28(33)19-22/h10-11,14-20,23H,2-9,12-13H2,1H3
InChIKeyLJASWGIMOJEGMT-UHFFFAOYSA-N
MW500.60 g/mol
LogP9.69
Rot. Bonds9

About 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene

2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene (PubChem CID 118858890) has the molecular formula C31H33F5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
PubChem CID118858890
Molecular FormulaC31H33F5
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1
InChIInChI=1S/C31H33F5/c1-2-3-4-5-20-8-12-23(13-9-20)25-16-17-26(30(35)29(25)34)24-14-10-21(11-15-24)6-7-22-18-27(32)31(36)28(33)19-22/h10-11,14-20,23H,2-9,12-13H2,1H3
InChIKeyLJASWGIMOJEGMT-UHFFFAOYSA-N
XLogP9.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene 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

2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene
CID 118593563
2,3-difluoro-1-(4-propylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065276
2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118859045
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
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-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene (CID 118858890) is 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(CCc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene?
The InChIKey is LJASWGIMOJEGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5/c1-2-3-4-5-20-8-12-23(13-9-20)25-16-17-26(30(35)29(25)34)24-14-10-21(11-15-24)6-7-22-18-27(32)31(36)28(33)19-22/h10-11,14-20,23H,2-9,12-13H2,1H3.
What are the key properties of 2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene?
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene has a molecular weight of 500.60 g/mol, XLogP of 9.69, 9 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-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene is sourced from PubChem (CID 118858890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).