5-chloro-1,1,1-trifluoropentan-3-one

C5H6ClF3O — CID 12622107

IUPAC5-chloro-1,1,1-trifluoropentan-3-one
SMILESO=C(CCCl)CC(F)(F)F
InChIInChI=1S/C5H6ClF3O/c6-2-1-4(10)3-5(7,8)9/h1-3H2
InChIKeyVSJUORJDPMSWCW-UHFFFAOYSA-N
MW174.55 g/mol
LogP2.14
Rot. Bonds3

About 5-chloro-1,1,1-trifluoropentan-3-one

5-chloro-1,1,1-trifluoropentan-3-one (PubChem CID 12622107) has the molecular formula C5H6ClF3O and a molecular weight of 174.55 g/mol. Its IUPAC name is 5-chloro-1,1,1-trifluoropentan-3-one.

Molecular Properties

Compound Name5-chloro-1,1,1-trifluoropentan-3-one
PubChem CID12622107
Molecular FormulaC5H6ClF3O
Molecular Weight174.55 g/mol
Exact Mass174.01
IUPAC Name5-chloro-1,1,1-trifluoropentan-3-one
SMILESO=C(CCCl)CC(F)(F)F
InChIInChI=1S/C5H6ClF3O/c6-2-1-4(10)3-5(7,8)9/h1-3H2
InChIKeyVSJUORJDPMSWCW-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'}

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Related Compounds

1-Chloro-3,3-difluorobutan-2-one
CID 54537559
1-Chloro-4,4,4-trifluorobutan-2-one
CID 14471032
4-Chloro-4,4-difluoro-2-butanone
CID 536783
2-Chloro-1,2,2-trifluoroethyl methyl ketone
CID 12646273
4-Chloro-1,1,1-trifluorobutan-2-one
CID 12936265
1-Chloro-1,1-difluoro-3-pentanone
CID 12656813
(Trifluoromethyl)chloroacetone
CID 129804420
2-Chloro-2,2-difluoroethyl ketone
CID 129809809
4-Chloro-4-fluorobutan-2-one
CID 12656801
1,4,4-Trichloro-5,5,5-trifluoropentan-2-one
CID 57049943
4-Chloro-1,1,1-trifluoropentane-2,3-dione
CID 57131529
5-Chloro-1,1,1-trifluoropentan-2-one
CID 65439315

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1,1-trifluoropentan-3-one?
The IUPAC name of 5-chloro-1,1,1-trifluoropentan-3-one (CID 12622107) is 5-chloro-1,1,1-trifluoropentan-3-one.
What is the SMILES notation for 5-chloro-1,1,1-trifluoropentan-3-one?
The canonical SMILES for 5-chloro-1,1,1-trifluoropentan-3-one is O=C(CCCl)CC(F)(F)F.
What is the InChIKey of 5-chloro-1,1,1-trifluoropentan-3-one?
The InChIKey is VSJUORJDPMSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF3O/c6-2-1-4(10)3-5(7,8)9/h1-3H2.
What are the key properties of 5-chloro-1,1,1-trifluoropentan-3-one?
5-chloro-1,1,1-trifluoropentan-3-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 5-chloro-1,1,1-trifluoropentan-3-one is sourced from PubChem (CID 12622107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).