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

C27H48F2O — CID 140565843

IUPAC1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(CCC3CCC(OCC)C(F)C3F)CC2)CC1
InChIInChI=1S/C27H48F2O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(30-4-2)27(29)26(24)28/h20-27H,3-19H2,1-2H3
InChIKeyLXRILNLGQADSKD-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.45
Rot. Bonds10

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

1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane (PubChem CID 140565843) has the molecular formula C27H48F2O and a molecular weight of 426.68 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
PubChem CID140565843
Molecular FormulaC27H48F2O
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCC1CCC(C2CCC(CCC3CCC(OCC)C(F)C3F)CC2)CC1
InChIInChI=1S/C27H48F2O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(30-4-2)27(29)26(24)28/h20-27H,3-19H2,1-2H3
InChIKeyLXRILNLGQADSKD-UHFFFAOYSA-N
XLogP8.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 140565841
7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140675469
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
2,3-difluoro-1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 142486171
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane (CID 140565843) is 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane is CCCCCC1CCC(C2CCC(CCC3CCC(OCC)C(F)C3F)CC2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The InChIKey is LXRILNLGQADSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48F2O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(30-4-2)27(29)26(24)28/h20-27H,3-19H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane has a molecular weight of 426.68 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 140565843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).