2-chloro-1-(3,3-difluorocyclohexyl)ethanone

C8H11ClF2O — CID 130487880

IUPAC2-chloro-1-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CCl)C1CCCC(F)(F)C1
InChIInChI=1S/C8H11ClF2O/c9-5-7(12)6-2-1-3-8(10,11)4-6/h6H,1-5H2
InChIKeyQZPFVRLNXQZMCD-UHFFFAOYSA-N
MW196.62 g/mol
LogP2.62
Rot. Bonds2

About 2-chloro-1-(3,3-difluorocyclohexyl)ethanone

2-chloro-1-(3,3-difluorocyclohexyl)ethanone (PubChem CID 130487880) has the molecular formula C8H11ClF2O and a molecular weight of 196.62 g/mol. Its IUPAC name is 2-chloro-1-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3,3-difluorocyclohexyl)ethanone
PubChem CID130487880
Molecular FormulaC8H11ClF2O
Molecular Weight196.62 g/mol
Exact Mass196.05
IUPAC Name2-chloro-1-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CCl)C1CCCC(F)(F)C1
InChIInChI=1S/C8H11ClF2O/c9-5-7(12)6-2-1-3-8(10,11)4-6/h6H,1-5H2
InChIKeyQZPFVRLNXQZMCD-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.62
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-chloro-1-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 2-chloro-1-(3,3-difluorocyclohexyl)ethanone (CID 130487880) is 2-chloro-1-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 2-chloro-1-(3,3-difluorocyclohexyl)ethanone is O=C(CCl)C1CCCC(F)(F)C1.
What is the InChIKey of 2-chloro-1-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is QZPFVRLNXQZMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF2O/c9-5-7(12)6-2-1-3-8(10,11)4-6/h6H,1-5H2.
What are the key properties of 2-chloro-1-(3,3-difluorocyclohexyl)ethanone?
2-chloro-1-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 196.62 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 130487880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).