1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene

C31H35ClF2 — CID 54224272

IUPAC1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCCCCCc1ccc(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C31H35ClF2/c1-2-3-4-5-22-8-13-25(14-9-22)26-15-10-23(11-16-26)6-7-24-12-18-28(30(33)20-24)27-17-19-29(32)31(34)21-27/h8-9,12-14,17-21,23,26H,2-7,10-11,15-16H2,1H3
InChIKeyQETLCYJZYYWJJY-UHFFFAOYSA-N
MW481.07 g/mol
LogP9.92
Rot. Bonds9

About 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene

1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene (PubChem CID 54224272) has the molecular formula C31H35ClF2 and a molecular weight of 481.07 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
PubChem CID54224272
Molecular FormulaC31H35ClF2
Molecular Weight481.07 g/mol
Exact Mass480.24
IUPAC Name1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
SMILESCCCCCc1ccc(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C31H35ClF2/c1-2-3-4-5-22-8-13-25(14-9-22)26-15-10-23(11-16-26)6-7-24-12-18-28(30(33)20-24)27-17-19-29(32)31(34)21-27/h8-9,12-14,17-21,23,26H,2-7,10-11,15-16H2,1H3
InChIKeyQETLCYJZYYWJJY-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.07
LogP ≤ 59.92
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

5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 54435292
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54363230
1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509
2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 54266929
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-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(4-propylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(4-propylphenyl)benzene;molecular hydrogen
CID 158616323
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene (CID 54224272) is 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene is CCCCCc1ccc(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?
The InChIKey is QETLCYJZYYWJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2/c1-2-3-4-5-22-8-13-25(14-9-22)26-15-10-23(11-16-26)6-7-24-12-18-28(30(33)20-24)27-17-19-29(32)31(34)21-27/h8-9,12-14,17-21,23,26H,2-7,10-11,15-16H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene?
1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 481.07 g/mol, XLogP of 9.92, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 54224272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).