4-chloro-1,1,1-trifluoropentane-2,3-dione

C5H4ClF3O2 — CID 57131529

IUPAC4-chloro-1,1,1-trifluoropentane-2,3-dione
SMILESCC(Cl)C(=O)C(=O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c1-2(6)3(10)4(11)5(7,8)9/h2H,1H3
InChIKeyHCEFPMKXAAVYRI-UHFFFAOYSA-N
MW188.53 g/mol
LogP1.31
Rot. Bonds2

About 4-chloro-1,1,1-trifluoropentane-2,3-dione

4-chloro-1,1,1-trifluoropentane-2,3-dione (PubChem CID 57131529) has the molecular formula C5H4ClF3O2 and a molecular weight of 188.53 g/mol. Its IUPAC name is 4-chloro-1,1,1-trifluoropentane-2,3-dione.

Molecular Properties

Compound Name4-chloro-1,1,1-trifluoropentane-2,3-dione
PubChem CID57131529
Molecular FormulaC5H4ClF3O2
Molecular Weight188.53 g/mol
Exact Mass187.99
IUPAC Name4-chloro-1,1,1-trifluoropentane-2,3-dione
SMILESCC(Cl)C(=O)C(=O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c1-2(6)3(10)4(11)5(7,8)9/h2H,1H3
InChIKeyHCEFPMKXAAVYRI-UHFFFAOYSA-N
XLogP1.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.53
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-Chloro-1,1-difluoropentane-2,4-dione
CID 2736492
1-Chloro-3,3-difluorobutan-2-one
CID 54537559
1-Chloro-4,4,4-trifluorobutan-2-one
CID 14471032
5-Chloro-1,1,1-trifluoro-pentan-3-one
CID 12622107
(Trifluoromethyl)chloroacetone
CID 129804420
3-Chloro-1,1,1-trifluoropentane-2,4-dione
CID 19616501
1-Chloro-1,1-difluorohexane-2,4-dione
CID 20379546
3-Chloro-1,1-difluoropentane-2,4-dione
CID 53405970
1,4,4-Trichloro-5,5,5-trifluoropentan-2-one
CID 57049943
5-Chloro-1,1,1-trifluoropentan-2-one
CID 65439315
1-Chloro-5,5,5-trifluoropentan-2-one
CID 79002115
3-Chloro-1,1,1-trifluorobutan-2-one
CID 86038031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1,1-trifluoropentane-2,3-dione?
The IUPAC name of 4-chloro-1,1,1-trifluoropentane-2,3-dione (CID 57131529) is 4-chloro-1,1,1-trifluoropentane-2,3-dione.
What is the SMILES notation for 4-chloro-1,1,1-trifluoropentane-2,3-dione?
The canonical SMILES for 4-chloro-1,1,1-trifluoropentane-2,3-dione is CC(Cl)C(=O)C(=O)C(F)(F)F.
What is the InChIKey of 4-chloro-1,1,1-trifluoropentane-2,3-dione?
The InChIKey is HCEFPMKXAAVYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3O2/c1-2(6)3(10)4(11)5(7,8)9/h2H,1H3.
What are the key properties of 4-chloro-1,1,1-trifluoropentane-2,3-dione?
4-chloro-1,1,1-trifluoropentane-2,3-dione has a molecular weight of 188.53 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1-trifluoropentane-2,3-dione is sourced from PubChem (CID 57131529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).