2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene

C31H41ClF2 — CID 54430523

IUPAC2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
SMILESCCCC1CCC(CCC2CCC(c3ccc(CCc4cc(F)c(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C31H41ClF2/c1-2-3-22-4-6-23(7-5-22)8-9-24-12-16-27(17-13-24)28-18-14-25(15-19-28)10-11-26-20-29(33)31(32)30(34)21-26/h14-15,18-24,27H,2-13,16-17H2,1H3
InChIKeyWHDHNARUZFWNOB-UHFFFAOYSA-N
MW487.12 g/mol
LogP10.06
Rot. Bonds9

About 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene

2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene (PubChem CID 54430523) has the molecular formula C31H41ClF2 and a molecular weight of 487.12 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
PubChem CID54430523
Molecular FormulaC31H41ClF2
Molecular Weight487.12 g/mol
Exact Mass486.29
IUPAC Name2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
SMILESCCCC1CCC(CCC2CCC(c3ccc(CCc4cc(F)c(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C31H41ClF2/c1-2-3-22-4-6-23(7-5-22)8-9-24-12-16-27(17-13-24)28-18-14-25(15-19-28)10-11-26-20-29(33)31(32)30(34)21-26/h14-15,18-24,27H,2-13,16-17H2,1H3
InChIKeyWHDHNARUZFWNOB-UHFFFAOYSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.12
LogP ≤ 510.06
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-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54017696
2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54379850
2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748672
2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 54435292
2,3,6-trifluoro-5-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]pyridine
CID 23190473
2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 54266929
4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 154607093
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
2-fluoro-4-propyl-1-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]benzene
CID 67943668
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene?
The IUPAC name of 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene (CID 54430523) is 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene.
What is the SMILES notation for 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene?
The canonical SMILES for 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene is CCCC1CCC(CCC2CCC(c3ccc(CCc4cc(F)c(Cl)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene?
The InChIKey is WHDHNARUZFWNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClF2/c1-2-3-22-4-6-23(7-5-22)8-9-24-12-16-27(17-13-24)28-18-14-25(15-19-28)10-11-26-20-29(33)31(32)30(34)21-26/h14-15,18-24,27H,2-13,16-17H2,1H3.
What are the key properties of 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene?
2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene has a molecular weight of 487.12 g/mol, XLogP of 10.06, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene is sourced from PubChem (CID 54430523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).