1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene

C29H36ClF3 — CID 18344083

IUPAC1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
SMILESCCCC1CCC(C2CCC(C(F)(F)Cc3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C29H36ClF3/c1-2-3-20-4-8-22(9-5-20)23-12-15-26(16-13-23)29(32,33)19-21-6-10-24(11-7-21)25-14-17-27(30)28(31)18-25/h6-7,10-11,14,17-18,20,22-23,26H,2-5,8-9,12-13,15-16,19H2,1H3
InChIKeyMXDZTCBXQWWQGN-UHFFFAOYSA-N
MW477.05 g/mol
LogP9.74
Rot. Bonds7

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

1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene (PubChem CID 18344083) has the molecular formula C29H36ClF3 and a molecular weight of 477.05 g/mol. Its IUPAC name is 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
PubChem CID18344083
Molecular FormulaC29H36ClF3
Molecular Weight477.05 g/mol
Exact Mass476.25
IUPAC Name1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
SMILESCCCC1CCC(C2CCC(C(F)(F)Cc3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C29H36ClF3/c1-2-3-20-4-8-22(9-5-20)23-12-15-26(16-13-23)29(32,33)19-21-6-10-24(11-7-21)25-14-17-27(30)28(31)18-25/h6-7,10-11,14,17-18,20,22-23,26H,2-5,8-9,12-13,15-16,19H2,1H3
InChIKeyMXDZTCBXQWWQGN-UHFFFAOYSA-N
XLogP9.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344100
1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 158500295
5-[4-[4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 18344457
1-(3,4-difluorophenyl)-4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-fluorobenzene
CID 18343984
5-[4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-fluorophenyl]-1,3-difluoro-2-(3-fluoro-4-methylphenyl)benzene
CID 18344427
1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344076
2-fluoro-4-[4-(2-fluoroethyl)phenyl]-1-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21265276
4-[4-(4-chloro-3-fluorophenyl)phenyl]-1-(4-propylcyclohexyl)silinane
CID 54729316
4-[4-[2,2-difluoro-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-2,6-difluorobenzonitrile
CID 18344328
2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
CID 107883999
1-[difluoro(trifluoromethoxy)methyl]-2-fluoro-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 90180053
N-[(4-chloro-3-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63454462

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene (CID 18344083) is 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene is CCCC1CCC(C2CCC(C(F)(F)Cc3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene?
The InChIKey is MXDZTCBXQWWQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3/c1-2-3-20-4-8-22(9-5-20)23-12-15-26(16-13-23)29(32,33)19-21-6-10-24(11-7-21)25-14-17-27(30)28(31)18-25/h6-7,10-11,14,17-18,20,22-23,26H,2-5,8-9,12-13,15-16,19H2,1H3.
What are the key properties of 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene?
1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene has a molecular weight of 477.05 g/mol, XLogP of 9.74, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene is sourced from PubChem (CID 18344083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).