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

C33H57F3 — CID 90437161

IUPAC1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(CC)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C33H57F3/c1-3-5-6-7-24-8-16-27(17-9-24)30-21-19-28(32(35)33(30)36)18-12-25-10-14-26(15-11-25)29-20-13-23(4-2)22-31(29)34/h23-33H,3-22H2,1-2H3
InChIKeyPCUFCAJCSFODGZ-UHFFFAOYSA-N
MW510.81 g/mol
LogP10.83
Rot. Bonds10

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

1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 90437161) has the molecular formula C33H57F3 and a molecular weight of 510.81 g/mol. Its IUPAC name is 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID90437161
Molecular FormulaC33H57F3
Molecular Weight510.81 g/mol
Exact Mass510.44
IUPAC Name1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(CC)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C33H57F3/c1-3-5-6-7-24-8-16-27(17-9-24)30-21-19-28(32(35)33(30)36)18-12-25-10-14-26(15-11-25)29-20-13-23(4-2)22-31(29)34/h23-33H,3-22H2,1-2H3
InChIKeyPCUFCAJCSFODGZ-UHFFFAOYSA-N
XLogP10.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
(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
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437373
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 90437111
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
CID 90437548
1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
CID 140706991
2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexan-1-ol
CID 142486175
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 140565843
5-[4-(4-ethylcyclohexyl)-2-fluorocyclohexyl]-1,2,3-trifluorocyclohexane
CID 88960394
1-ethyl-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexane
CID 14227509

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane (CID 90437161) is 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(CC)CC4F)CC3)C(F)C2F)CC1.
What is the InChIKey of 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is PCUFCAJCSFODGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57F3/c1-3-5-6-7-24-8-16-27(17-9-24)30-21-19-28(32(35)33(30)36)18-12-25-10-14-26(15-11-25)29-20-13-23(4-2)22-31(29)34/h23-33H,3-22H2,1-2H3.
What are the key properties of 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane?
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 510.81 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 90437161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).