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

C28H28ClF3 — CID 54266929

IUPAC2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
SMILESCCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C28H28ClF3/c1-2-18-5-10-21(11-6-18)22-12-7-19(8-13-22)3-4-20-9-14-24(25(30)15-20)23-16-26(31)28(29)27(32)17-23/h5-6,9-11,14-17,19,22H,2-4,7-8,12-13H2,1H3
InChIKeyRHKJZVSQCGXISZ-UHFFFAOYSA-N
MW456.98 g/mol
LogP8.89
Rot. Bonds6

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

2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 54266929) has the molecular formula C28H28ClF3 and a molecular weight of 456.98 g/mol. Its IUPAC name is 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
PubChem CID54266929
Molecular FormulaC28H28ClF3
Molecular Weight456.98 g/mol
Exact Mass456.18
IUPAC Name2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
SMILESCCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C28H28ClF3/c1-2-18-5-10-21(11-6-18)22-12-7-19(8-13-22)3-4-20-9-14-24(25(30)15-20)23-16-26(31)28(29)27(32)17-23/h5-6,9-11,14-17,19,22H,2-4,7-8,12-13H2,1H3
InChIKeyRHKJZVSQCGXISZ-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 58.89
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

5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 54435292
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-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
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54017696
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
2-fluoro-4-propyl-1-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]benzene
CID 67943668
5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123198490
4-(4-but-3-enylcyclohexyl)-1-(4-ethylphenyl)-2-fluorobenzene
CID 140843040
2-fluoro-4-pent-3-enyl-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 67701116
2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748672

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene (CID 54266929) is 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene is CCc1ccc(C2CCC(CCc3ccc(-c4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?
The InChIKey is RHKJZVSQCGXISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3/c1-2-18-5-10-21(11-6-18)22-12-7-19(8-13-22)3-4-20-9-14-24(25(30)15-20)23-16-26(31)28(29)27(32)17-23/h5-6,9-11,14-17,19,22H,2-4,7-8,12-13H2,1H3.
What are the key properties of 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene?
2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 456.98 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 54266929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).