4-chloro-1,1,1-trifluoropentan-3-one

C5H6ClF3O — CID 146236110

IUPAC4-chloro-1,1,1-trifluoropentan-3-one
SMILESCC(Cl)C(=O)CC(F)(F)F
InChIInChI=1S/C5H6ClF3O/c1-3(6)4(10)2-5(7,8)9/h3H,2H2,1H3
InChIKeyRVTBLJPTOBEGAI-UHFFFAOYSA-N
MW174.55 g/mol
LogP2.14
Rot. Bonds2

About 4-chloro-1,1,1-trifluoropentan-3-one

4-chloro-1,1,1-trifluoropentan-3-one (PubChem CID 146236110) has the molecular formula C5H6ClF3O and a molecular weight of 174.55 g/mol. Its IUPAC name is 4-chloro-1,1,1-trifluoropentan-3-one.

Molecular Properties

Compound Name4-chloro-1,1,1-trifluoropentan-3-one
PubChem CID146236110
Molecular FormulaC5H6ClF3O
Molecular Weight174.55 g/mol
Exact Mass174.01
IUPAC Name4-chloro-1,1,1-trifluoropentan-3-one
SMILESCC(Cl)C(=O)CC(F)(F)F
InChIInChI=1S/C5H6ClF3O/c1-3(6)4(10)2-5(7,8)9/h3H,2H2,1H3
InChIKeyRVTBLJPTOBEGAI-UHFFFAOYSA-N
XLogP2.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1,1-trifluoropentan-3-one?
The IUPAC name of 4-chloro-1,1,1-trifluoropentan-3-one (CID 146236110) is 4-chloro-1,1,1-trifluoropentan-3-one.
What is the SMILES notation for 4-chloro-1,1,1-trifluoropentan-3-one?
The canonical SMILES for 4-chloro-1,1,1-trifluoropentan-3-one is CC(Cl)C(=O)CC(F)(F)F.
What is the InChIKey of 4-chloro-1,1,1-trifluoropentan-3-one?
The InChIKey is RVTBLJPTOBEGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF3O/c1-3(6)4(10)2-5(7,8)9/h3H,2H2,1H3.
What are the key properties of 4-chloro-1,1,1-trifluoropentan-3-one?
4-chloro-1,1,1-trifluoropentan-3-one has a molecular weight of 174.55 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1-trifluoropentan-3-one is sourced from PubChem (CID 146236110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).