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

C29H42ClF3 — CID 18344082

IUPAC1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene
SMILESCCCC1CCC(C2CCC(C(F)(F)CC3CCC(c4ccc(Cl)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C29H42ClF3/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/h14,17-18,20-24,26H,2-13,15-16,19H2,1H3
InChIKeyKOEBIALZVHCUBK-UHFFFAOYSA-N
MW483.10 g/mol
LogP10.19
Rot. Bonds7

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

1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene (PubChem CID 18344082) has the molecular formula C29H42ClF3 and a molecular weight of 483.10 g/mol. Its IUPAC name is 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene
PubChem CID18344082
Molecular FormulaC29H42ClF3
Molecular Weight483.10 g/mol
Exact Mass482.29
IUPAC Name1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene
SMILESCCCC1CCC(C2CCC(C(F)(F)CC3CCC(c4ccc(Cl)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C29H42ClF3/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/h14,17-18,20-24,26H,2-13,15-16,19H2,1H3
InChIKeyKOEBIALZVHCUBK-UHFFFAOYSA-N
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.10
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene (CID 18344082) is 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-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]cyclohexyl]-2-fluorobenzene?
The InChIKey is KOEBIALZVHCUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClF3/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/h14,17-18,20-24,26H,2-13,15-16,19H2,1H3.
What are the key properties of 1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene?
1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-2-fluorobenzene has a molecular weight of 483.10 g/mol, XLogP of 10.19, 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]cyclohexyl]-2-fluorobenzene is sourced from PubChem (CID 18344082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).