1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane

C32H55F3O2 — CID 90436972

IUPAC1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane
SMILESCCCCOC1CCC(CCC2CCC(C3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C32H55F3O2/c1-3-5-20-37-27-17-14-25(30(33)21-27)11-8-22-6-9-23(10-7-22)28-18-19-29(32(35)31(28)34)24-12-15-26(16-13-24)36-4-2/h22-32H,3-21H2,1-2H3
InChIKeyWOABJTVLFZQBKR-UHFFFAOYSA-N
MW528.78 g/mol
LogP9.19
Rot. Bonds11

About 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane

1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane (PubChem CID 90436972) has the molecular formula C32H55F3O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane.

Molecular Properties

Compound Name1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane
PubChem CID90436972
Molecular FormulaC32H55F3O2
Molecular Weight528.78 g/mol
Exact Mass528.42
IUPAC Name1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane
SMILESCCCCOC1CCC(CCC2CCC(C3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C32H55F3O2/c1-3-5-20-37-27-17-14-25(30(33)21-27)11-8-22-6-9-23(10-7-22)28-18-19-29(32(35)31(28)34)24-12-15-26(16-13-24)36-4-2/h22-32H,3-21H2,1-2H3
InChIKeyWOABJTVLFZQBKR-UHFFFAOYSA-N
XLogP9.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane?
The IUPAC name of 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane (CID 90436972) is 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane.
What is the SMILES notation for 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane?
The canonical SMILES for 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane is CCCCOC1CCC(CCC2CCC(C3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1.
What is the InChIKey of 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane?
The InChIKey is WOABJTVLFZQBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55F3O2/c1-3-5-20-37-27-17-14-25(30(33)21-27)11-8-22-6-9-23(10-7-22)28-18-19-29(32(35)31(28)34)24-12-15-26(16-13-24)36-4-2/h22-32H,3-21H2,1-2H3.
What are the key properties of 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane?
1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane has a molecular weight of 528.78 g/mol, XLogP of 9.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane is sourced from PubChem (CID 90436972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).