2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol

C18H28ClFO — CID 138475192

IUPAC2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol
SMILESOC1CCC(C2=CCC(C3CCCCC3)CC2)C(F)C1Cl
InChIInChI=1S/C18H28ClFO/c19-17-16(21)11-10-15(18(17)20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h8,12-13,15-18,21H,1-7,9-11H2
InChIKeyOMVGQLRQDLIUOS-UHFFFAOYSA-N
MW314.87 g/mol
LogP5.01
Rot. Bonds2

About 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol

2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol (PubChem CID 138475192) has the molecular formula C18H28ClFO and a molecular weight of 314.87 g/mol. Its IUPAC name is 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol.

Molecular Properties

Compound Name2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol
PubChem CID138475192
Molecular FormulaC18H28ClFO
Molecular Weight314.87 g/mol
Exact Mass314.18
IUPAC Name2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol
SMILESOC1CCC(C2=CCC(C3CCCCC3)CC2)C(F)C1Cl
InChIInChI=1S/C18H28ClFO/c19-17-16(21)11-10-15(18(17)20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h8,12-13,15-18,21H,1-7,9-11H2
InChIKeyOMVGQLRQDLIUOS-UHFFFAOYSA-N
XLogP5.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.87
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol?
The IUPAC name of 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol (CID 138475192) is 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol.
What is the SMILES notation for 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol?
The canonical SMILES for 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol is OC1CCC(C2=CCC(C3CCCCC3)CC2)C(F)C1Cl.
What is the InChIKey of 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol?
The InChIKey is OMVGQLRQDLIUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClFO/c19-17-16(21)11-10-15(18(17)20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h8,12-13,15-18,21H,1-7,9-11H2.
What are the key properties of 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol?
2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol has a molecular weight of 314.87 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-cyclohexylcyclohexen-1-yl)-3-fluorocyclohexan-1-ol is sourced from PubChem (CID 138475192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).