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

C32H54F4 — CID 90437368

IUPAC(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C3CCC(CCC4CCC(C)C(F)C4F)CC3)[C@H](F)C2F)CC1
InChIInChI=1S/C32H54F4/c1-3-4-5-6-22-8-14-24(15-9-22)27-19-20-28(32(36)31(27)35)25-16-10-23(11-17-25)12-18-26-13-7-21(2)29(33)30(26)34/h21-32H,3-20H2,1-2H3/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32-/m0/s1
InChIKeyWSUXATYIOYPWNE-OUBPAXONSA-N
MW514.78 g/mol
LogP10.38
Rot. Bonds9

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

(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 90437368) has the molecular formula C32H54F4 and a molecular weight of 514.78 g/mol. Its IUPAC name is (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID90437368
Molecular FormulaC32H54F4
Molecular Weight514.78 g/mol
Exact Mass514.42
IUPAC Name(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C3CCC(CCC4CCC(C)C(F)C4F)CC3)[C@H](F)C2F)CC1
InChIInChI=1S/C32H54F4/c1-3-4-5-6-22-8-14-24(15-9-22)27-19-20-28(32(36)31(27)35)25-16-10-23(11-17-25)12-18-26-13-7-21(2)29(33)30(26)34/h21-32H,3-20H2,1-2H3/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32-/m0/s1
InChIKeyWSUXATYIOYPWNE-OUBPAXONSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.78
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 90437111
2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexan-1-ol
CID 142486175
(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437445
2,3-difluoro-1-methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane;molecular hydrogen;hydrate
CID 161225778
1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 140565843
1-[4-(3,3-difluorobutyl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
CID 118971137
2,3-difluoro-1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 142486171
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
3-[2,3-difluoro-4-(4-methylcyclohexyl)cyclohexyl]propan-1-ol
CID 134271036
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
CID 90437548

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane (CID 90437368) is (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(C3CCC(CCC4CCC(C)C(F)C4F)CC3)[C@H](F)C2F)CC1.
What is the InChIKey of (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is WSUXATYIOYPWNE-OUBPAXONSA-N. The full InChI is InChI=1S/C32H54F4/c1-3-4-5-6-22-8-14-24(15-9-22)27-19-20-28(32(36)31(27)35)25-16-10-23(11-17-25)12-18-26-13-7-21(2)29(33)30(26)34/h21-32H,3-20H2,1-2H3/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 514.78 g/mol, XLogP of 10.38, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 90437368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).