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

C33H44ClF3 — CID 54379850

IUPAC2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
SMILESCCCCCC1CCC(CCC2CCC(c3ccc(CCc4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H44ClF3/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-15-27(16-13-25)29-19-18-28(30(35)22-29)17-14-26-20-31(36)33(34)32(37)21-26/h18-25,27H,2-17H2,1H3
InChIKeyUZDKRUNSNDZIMX-UHFFFAOYSA-N
MW533.16 g/mol
LogP10.98
Rot. Bonds11

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

2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene (PubChem CID 54379850) has the molecular formula C33H44ClF3 and a molecular weight of 533.16 g/mol. Its IUPAC name is 2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
PubChem CID54379850
Molecular FormulaC33H44ClF3
Molecular Weight533.16 g/mol
Exact Mass532.31
IUPAC Name2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
SMILESCCCCCC1CCC(CCC2CCC(c3ccc(CCc4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H44ClF3/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-15-27(16-13-25)29-19-18-28(30(35)22-29)17-14-26-20-31(36)33(34)32(37)21-26/h18-25,27H,2-17H2,1H3
InChIKeyUZDKRUNSNDZIMX-UHFFFAOYSA-N
XLogP10.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.16
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-1-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 23298836
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-(4-hexylcyclohexyl)benzene
CID 22437512
2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54430523
2-chloro-1,3-difluoro-5-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748672
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 54522843
2-chloro-5-[2-[2,6-difluoro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 54017696
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139871039
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
2-fluoro-1-[2-[2-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethoxy]ethyl]-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 140976227
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene?
The IUPAC name of 2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene (CID 54379850) is 2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene.
What is the SMILES notation for 2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene?
The canonical SMILES for 2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene is CCCCCC1CCC(CCC2CCC(c3ccc(CCc4cc(F)c(Cl)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene?
The InChIKey is UZDKRUNSNDZIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClF3/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-15-27(16-13-25)29-19-18-28(30(35)22-29)17-14-26-20-31(36)33(34)32(37)21-26/h18-25,27H,2-17H2,1H3.
What are the key properties of 2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene?
2-chloro-1,3-difluoro-5-[2-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene has a molecular weight of 533.16 g/mol, XLogP of 10.98, 11 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-[2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene is sourced from PubChem (CID 54379850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).