2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene

C25H31ClF2 — CID 54366134

IUPAC2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(C(C)c2ccc(-c3ccc(F)c(F)c3)cc2Cl)CC1
InChIInChI=1S/C25H31ClF2/c1-3-4-5-6-18-7-9-19(10-8-18)17(2)22-13-11-20(15-23(22)26)21-12-14-24(27)25(28)16-21/h11-19H,3-10H2,1-2H3
InChIKeyUPXICYINQAOUPU-UHFFFAOYSA-N
MW404.97 g/mol
LogP8.78
Rot. Bonds7

About 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene

2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene (PubChem CID 54366134) has the molecular formula C25H31ClF2 and a molecular weight of 404.97 g/mol. Its IUPAC name is 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene
PubChem CID54366134
Molecular FormulaC25H31ClF2
Molecular Weight404.97 g/mol
Exact Mass404.21
IUPAC Name2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(C(C)c2ccc(-c3ccc(F)c(F)c3)cc2Cl)CC1
InChIInChI=1S/C25H31ClF2/c1-3-4-5-6-18-7-9-19(10-8-18)17(2)22-13-11-20(15-23(22)26)21-12-14-24(27)25(28)16-21/h11-19H,3-10H2,1-2H3
InChIKeyUPXICYINQAOUPU-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.97
LogP ≤ 58.78
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

1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzene
CID 139708846
4-[4-[2-(4-butylcyclohexyl)propyl]phenyl]-1,2-difluorobenzene
CID 139708761
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
1-(4-ethylphenyl)-2,3-difluoro-4-[1-(4-octylcyclohexyl)ethyl]benzene
CID 67895843
2-fluoro-5-[4-[1-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 19765579
1,2-difluoro-4-[4-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]phenyl]benzene
CID 139710818
4-[2-(4-butylcyclohexyl)propyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 139708964
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-(3,4-difluorophenyl)-3-[1-(4-propylcyclohexyl)ethyl]benzoic acid
CID 19431190
4-[4-(3,4-difluorophenyl)phenyl]-1-(4-pentylcyclohexyl)silinane
CID 54734843
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
5-[2-fluoro-4-[1-(4-pentylcyclohexyl)ethyl]phenyl]-2-(trifluoromethyl)pyridine
CID 19765398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene?
The IUPAC name of 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene (CID 54366134) is 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene?
The canonical SMILES for 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene is CCCCCC1CCC(C(C)c2ccc(-c3ccc(F)c(F)c3)cc2Cl)CC1.
What is the InChIKey of 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene?
The InChIKey is UPXICYINQAOUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2/c1-3-4-5-6-18-7-9-19(10-8-18)17(2)22-13-11-20(15-23(22)26)21-12-14-24(27)25(28)16-21/h11-19H,3-10H2,1-2H3.
What are the key properties of 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene?
2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene has a molecular weight of 404.97 g/mol, XLogP of 8.78, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 54366134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).