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

C5H4ClF3O2 — CID 87706806

IUPAC5-chloro-1,1,1-trifluoropentane-2,3-dione
SMILESO=C(CCCl)C(=O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c6-2-1-3(10)4(11)5(7,8)9/h1-2H2
InChIKeyHUVJDNKUSVGGSY-UHFFFAOYSA-N
MW188.53 g/mol
LogP1.32
Rot. Bonds3

About 5-chloro-1,1,1-trifluoropentane-2,3-dione

5-chloro-1,1,1-trifluoropentane-2,3-dione (PubChem CID 87706806) has the molecular formula C5H4ClF3O2 and a molecular weight of 188.53 g/mol. Its IUPAC name is 5-chloro-1,1,1-trifluoropentane-2,3-dione.

Molecular Properties

Compound Name5-chloro-1,1,1-trifluoropentane-2,3-dione
PubChem CID87706806
Molecular FormulaC5H4ClF3O2
Molecular Weight188.53 g/mol
Exact Mass187.99
IUPAC Name5-chloro-1,1,1-trifluoropentane-2,3-dione
SMILESO=C(CCCl)C(=O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c6-2-1-3(10)4(11)5(7,8)9/h1-2H2
InChIKeyHUVJDNKUSVGGSY-UHFFFAOYSA-N
XLogP1.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.53
LogP ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1,1-trifluoropentane-2,3-dione?
The IUPAC name of 5-chloro-1,1,1-trifluoropentane-2,3-dione (CID 87706806) is 5-chloro-1,1,1-trifluoropentane-2,3-dione.
What is the SMILES notation for 5-chloro-1,1,1-trifluoropentane-2,3-dione?
The canonical SMILES for 5-chloro-1,1,1-trifluoropentane-2,3-dione is O=C(CCCl)C(=O)C(F)(F)F.
What is the InChIKey of 5-chloro-1,1,1-trifluoropentane-2,3-dione?
The InChIKey is HUVJDNKUSVGGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3O2/c6-2-1-3(10)4(11)5(7,8)9/h1-2H2.
What are the key properties of 5-chloro-1,1,1-trifluoropentane-2,3-dione?
5-chloro-1,1,1-trifluoropentane-2,3-dione has a molecular weight of 188.53 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1,1-trifluoropentane-2,3-dione is sourced from PubChem (CID 87706806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).