1-chloro-5,5,5-trifluoropentan-2-one

C5H6ClF3O — CID 79002115

IUPAC1-chloro-5,5,5-trifluoropentan-2-one
SMILESO=C(CCl)CCC(F)(F)F
InChIInChI=1S/C5H6ClF3O/c6-3-4(10)1-2-5(7,8)9/h1-3H2
InChIKeyTUKDJXVTMPTYAU-UHFFFAOYSA-N
MW174.55 g/mol
LogP2.14
Rot. Bonds3

About 1-chloro-5,5,5-trifluoropentan-2-one

1-chloro-5,5,5-trifluoropentan-2-one (PubChem CID 79002115) has the molecular formula C5H6ClF3O and a molecular weight of 174.55 g/mol. Its IUPAC name is 1-chloro-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-chloro-5,5,5-trifluoropentan-2-one
PubChem CID79002115
Molecular FormulaC5H6ClF3O
Molecular Weight174.55 g/mol
Exact Mass174.01
IUPAC Name1-chloro-5,5,5-trifluoropentan-2-one
SMILESO=C(CCl)CCC(F)(F)F
InChIInChI=1S/C5H6ClF3O/c6-3-4(10)1-2-5(7,8)9/h1-3H2
InChIKeyTUKDJXVTMPTYAU-UHFFFAOYSA-N
XLogP2.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.55
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-5,5,5-trifluoropentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-chloro-5,5,5-trifluoropentan-2-one (CID 79002115) is 1-chloro-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-chloro-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-chloro-5,5,5-trifluoropentan-2-one is O=C(CCl)CCC(F)(F)F.
What is the InChIKey of 1-chloro-5,5,5-trifluoropentan-2-one?
The InChIKey is TUKDJXVTMPTYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF3O/c6-3-4(10)1-2-5(7,8)9/h1-3H2.
What are the key properties of 1-chloro-5,5,5-trifluoropentan-2-one?
1-chloro-5,5,5-trifluoropentan-2-one has a molecular weight of 174.55 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 79002115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).