6-chloro-1,1,1-trifluorohexan-2-one

C6H8ClF3O — CID 159559783

IUPAC6-chloro-1,1,1-trifluorohexan-2-one
SMILESO=C(CCCCCl)C(F)(F)F
InChIInChI=1S/C6H8ClF3O/c7-4-2-1-3-5(11)6(8,9)10/h1-4H2
InChIKeyPGJRDWDHEVCMCE-UHFFFAOYSA-N
MW188.58 g/mol
LogP2.53
Rot. Bonds4

About 6-chloro-1,1,1-trifluorohexan-2-one

6-chloro-1,1,1-trifluorohexan-2-one (PubChem CID 159559783) has the molecular formula C6H8ClF3O and a molecular weight of 188.58 g/mol. Its IUPAC name is 6-chloro-1,1,1-trifluorohexan-2-one.

Molecular Properties

Compound Name6-chloro-1,1,1-trifluorohexan-2-one
PubChem CID159559783
Molecular FormulaC6H8ClF3O
Molecular Weight188.58 g/mol
Exact Mass188.02
IUPAC Name6-chloro-1,1,1-trifluorohexan-2-one
SMILESO=C(CCCCCl)C(F)(F)F
InChIInChI=1S/C6H8ClF3O/c7-4-2-1-3-5(11)6(8,9)10/h1-4H2
InChIKeyPGJRDWDHEVCMCE-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.58
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-chloro-1,1,1-trifluorohexan-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 6-chloro-1,1,1-trifluorohexan-2-one?
The IUPAC name of 6-chloro-1,1,1-trifluorohexan-2-one (CID 159559783) is 6-chloro-1,1,1-trifluorohexan-2-one.
What is the SMILES notation for 6-chloro-1,1,1-trifluorohexan-2-one?
The canonical SMILES for 6-chloro-1,1,1-trifluorohexan-2-one is O=C(CCCCCl)C(F)(F)F.
What is the InChIKey of 6-chloro-1,1,1-trifluorohexan-2-one?
The InChIKey is PGJRDWDHEVCMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF3O/c7-4-2-1-3-5(11)6(8,9)10/h1-4H2.
What are the key properties of 6-chloro-1,1,1-trifluorohexan-2-one?
6-chloro-1,1,1-trifluorohexan-2-one has a molecular weight of 188.58 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1,1-trifluorohexan-2-one is sourced from PubChem (CID 159559783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).