3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane

C12H19ClF2 — CID 130487503

IUPAC3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane
SMILESFC1(F)CCCC(CC2CCCC2Cl)C1
InChIInChI=1S/C12H19ClF2/c13-11-5-1-4-10(11)7-9-3-2-6-12(14,15)8-9/h9-11H,1-8H2
InChIKeyRQQBGZGNUYNOJT-UHFFFAOYSA-N
MW236.73 g/mol
LogP4.61
Rot. Bonds2

About 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane

3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane (PubChem CID 130487503) has the molecular formula C12H19ClF2 and a molecular weight of 236.73 g/mol. Its IUPAC name is 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane.

Molecular Properties

Compound Name3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane
PubChem CID130487503
Molecular FormulaC12H19ClF2
Molecular Weight236.73 g/mol
Exact Mass236.11
IUPAC Name3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane
SMILESFC1(F)CCCC(CC2CCCC2Cl)C1
InChIInChI=1S/C12H19ClF2/c13-11-5-1-4-10(11)7-9-3-2-6-12(14,15)8-9/h9-11H,1-8H2
InChIKeyRQQBGZGNUYNOJT-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.73
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane?
The IUPAC name of 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane (CID 130487503) is 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane.
What is the SMILES notation for 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane?
The canonical SMILES for 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane is FC1(F)CCCC(CC2CCCC2Cl)C1.
What is the InChIKey of 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane?
The InChIKey is RQQBGZGNUYNOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF2/c13-11-5-1-4-10(11)7-9-3-2-6-12(14,15)8-9/h9-11H,1-8H2.
What are the key properties of 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane?
3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane has a molecular weight of 236.73 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorocyclopentyl)methyl]-1,1-difluorocyclohexane is sourced from PubChem (CID 130487503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).