1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane

C31H53F3 — CID 90437373

IUPAC1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCC1CCC(CCC2CCC(C3CCC(C4CCC(CC)CC4)C(F)C3F)CC2)CC1F
InChIInChI=1S/C31H53F3/c1-3-5-26-17-12-23(20-29(26)32)7-6-22-10-15-25(16-11-22)28-19-18-27(30(33)31(28)34)24-13-8-21(4-2)9-14-24/h21-31H,3-20H2,1-2H3
InChIKeyHFHWVNSXNNOLFE-UHFFFAOYSA-N
MW482.76 g/mol
LogP10.05
Rot. Bonds8

About 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane

1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane (PubChem CID 90437373) has the molecular formula C31H53F3 and a molecular weight of 482.76 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
PubChem CID90437373
Molecular FormulaC31H53F3
Molecular Weight482.76 g/mol
Exact Mass482.41
IUPAC Name1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCC1CCC(CCC2CCC(C3CCC(C4CCC(CC)CC4)C(F)C3F)CC2)CC1F
InChIInChI=1S/C31H53F3/c1-3-5-26-17-12-23(20-29(26)32)7-6-22-10-15-25(16-11-22)28-19-18-27(30(33)31(28)34)24-13-8-21(4-2)9-14-24/h21-31H,3-20H2,1-2H3
InChIKeyHFHWVNSXNNOLFE-UHFFFAOYSA-N
XLogP10.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane (CID 90437373) is 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane is CCCC1CCC(CCC2CCC(C3CCC(C4CCC(CC)CC4)C(F)C3F)CC2)CC1F.
What is the InChIKey of 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The InChIKey is HFHWVNSXNNOLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53F3/c1-3-5-26-17-12-23(20-29(26)32)7-6-22-10-15-25(16-11-22)28-19-18-27(30(33)31(28)34)24-13-8-21(4-2)9-14-24/h21-31H,3-20H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane has a molecular weight of 482.76 g/mol, XLogP of 10.05, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 90437373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).