4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene

C9H13ClF2 — CID 165446297

IUPAC4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene
SMILESFC(F)CC1(CCl)CC=CCC1
InChIInChI=1S/C9H13ClF2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-2,8H,3-7H2
InChIKeyZPJNKFKJVDZJMM-UHFFFAOYSA-N
MW194.65 g/mol
LogP3.61
Rot. Bonds3

About 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene

4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene (PubChem CID 165446297) has the molecular formula C9H13ClF2 and a molecular weight of 194.65 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene.

Molecular Properties

Compound Name4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene
PubChem CID165446297
Molecular FormulaC9H13ClF2
Molecular Weight194.65 g/mol
Exact Mass194.07
IUPAC Name4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene
SMILESFC(F)CC1(CCl)CC=CCC1
InChIInChI=1S/C9H13ClF2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-2,8H,3-7H2
InChIKeyZPJNKFKJVDZJMM-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.65
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene?
The IUPAC name of 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene (CID 165446297) is 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene.
What is the SMILES notation for 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene?
The canonical SMILES for 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene is FC(F)CC1(CCl)CC=CCC1.
What is the InChIKey of 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene?
The InChIKey is ZPJNKFKJVDZJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-2,8H,3-7H2.
What are the key properties of 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene?
4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene has a molecular weight of 194.65 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(2,2-difluoroethyl)cyclohexene is sourced from PubChem (CID 165446297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).