(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane

C31H53F3 — CID 90437163

IUPAC(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(CCC3CCC(C4CCCCC4)C(F)[C@H]3F)CC2)C(F)C1
InChIInChI=1S/C31H53F3/c1-2-3-5-8-23-14-19-27(29(32)21-23)25-15-11-22(12-16-25)13-17-26-18-20-28(31(34)30(26)33)24-9-6-4-7-10-24/h22-31H,2-21H2,1H3/t22?,23?,25?,26?,27?,28?,29?,30-,31?/m0/s1
InChIKeyBTEGAZNEUIDVME-YWPWWZGSSA-N
MW482.76 g/mol
LogP10.19
Rot. Bonds9

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

(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane (PubChem CID 90437163) has the molecular formula C31H53F3 and a molecular weight of 482.76 g/mol. Its IUPAC name is (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
PubChem CID90437163
Molecular FormulaC31H53F3
Molecular Weight482.76 g/mol
Exact Mass482.41
IUPAC Name(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(CCC3CCC(C4CCCCC4)C(F)[C@H]3F)CC2)C(F)C1
InChIInChI=1S/C31H53F3/c1-2-3-5-8-23-14-19-27(29(32)21-23)25-15-11-22(12-16-25)13-17-26-18-20-28(31(34)30(26)33)24-9-6-4-7-10-24/h22-31H,2-21H2,1H3/t22?,23?,25?,26?,27?,28?,29?,30-,31?/m0/s1
InChIKeyBTEGAZNEUIDVME-YWPWWZGSSA-N
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437445
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 90437111
1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
CID 140706991
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437373
(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane
CID 90437153
(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane
CID 90437570
1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437196
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
CID 90437548
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexan-1-ol
CID 142486175

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The IUPAC name of (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane (CID 90437163) is (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane is CCCCCC1CCC(C2CCC(CCC3CCC(C4CCCCC4)C(F)[C@H]3F)CC2)C(F)C1.
What is the InChIKey of (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The InChIKey is BTEGAZNEUIDVME-YWPWWZGSSA-N. The full InChI is InChI=1S/C31H53F3/c1-2-3-5-8-23-14-19-27(29(32)21-23)25-15-11-22(12-16-25)13-17-26-18-20-28(31(34)30(26)33)24-9-6-4-7-10-24/h22-31H,2-21H2,1H3/t22?,23?,25?,26?,27?,28?,29?,30-,31?/m0/s1.
What are the key properties of (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane has a molecular weight of 482.76 g/mol, XLogP of 10.19, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 90437163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).