5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene

C30H32ClF3 — CID 54435292

IUPAC5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
SMILESCCCCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C30H32ClF3/c1-2-3-4-20-7-12-23(13-8-20)24-14-9-21(10-15-24)5-6-22-11-16-26(27(32)17-22)25-18-28(33)30(31)29(34)19-25/h7-8,11-13,16-19,21,24H,2-6,9-10,14-15H2,1H3
InChIKeyWKHMPJLXPRHOKQ-UHFFFAOYSA-N
MW485.03 g/mol
LogP9.67
Rot. Bonds8

About 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene

5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene (PubChem CID 54435292) has the molecular formula C30H32ClF3 and a molecular weight of 485.03 g/mol. Its IUPAC name is 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
PubChem CID54435292
Molecular FormulaC30H32ClF3
Molecular Weight485.03 g/mol
Exact Mass484.21
IUPAC Name5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
SMILESCCCCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C30H32ClF3/c1-2-3-4-20-7-12-23(13-8-20)24-14-9-21(10-15-24)5-6-22-11-16-26(27(32)17-22)25-18-28(33)30(31)29(34)19-25/h7-8,11-13,16-19,21,24H,2-6,9-10,14-15H2,1H3
InChIKeyWKHMPJLXPRHOKQ-UHFFFAOYSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 54266929
1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54224272
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54017696
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54430523
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123198490
2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748672
1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509
2,3-difluoro-1-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 118859045
2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene?
The IUPAC name of 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene (CID 54435292) is 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene is CCCCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene?
The InChIKey is WKHMPJLXPRHOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3/c1-2-3-4-20-7-12-23(13-8-20)24-14-9-21(10-15-24)5-6-22-11-16-26(27(32)17-22)25-18-28(33)30(31)29(34)19-25/h7-8,11-13,16-19,21,24H,2-6,9-10,14-15H2,1H3.
What are the key properties of 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene?
5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene has a molecular weight of 485.03 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene is sourced from PubChem (CID 54435292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).