5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one

C9H4ClF3O3 — CID 14175345

IUPAC5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESO=C1Oc2ccc(Cl)cc2C1(O)C(F)(F)F
InChIInChI=1S/C9H4ClF3O3/c10-4-1-2-6-5(3-4)8(15,7(14)16-6)9(11,12)13/h1-3,15H
InChIKeyYBXLTZDTJFLDJK-UHFFFAOYSA-N
MW252.57 g/mol
LogP2.01
Rot. Bonds

About 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one

5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one (PubChem CID 14175345) has the molecular formula C9H4ClF3O3 and a molecular weight of 252.57 g/mol. Its IUPAC name is 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one.

Molecular Properties

Compound Name5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
PubChem CID14175345
Molecular FormulaC9H4ClF3O3
Molecular Weight252.57 g/mol
Exact Mass251.98
IUPAC Name5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one
SMILESO=C1Oc2ccc(Cl)cc2C1(O)C(F)(F)F
InChIInChI=1S/C9H4ClF3O3/c10-4-1-2-6-5(3-4)8(15,7(14)16-6)9(11,12)13/h1-3,15H
InChIKeyYBXLTZDTJFLDJK-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.57
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The IUPAC name of 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one (CID 14175345) is 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one.
What is the SMILES notation for 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The canonical SMILES for 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one is O=C1Oc2ccc(Cl)cc2C1(O)C(F)(F)F.
What is the InChIKey of 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
The InChIKey is YBXLTZDTJFLDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3O3/c10-4-1-2-6-5(3-4)8(15,7(14)16-6)9(11,12)13/h1-3,15H.
What are the key properties of 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one?
5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one has a molecular weight of 252.57 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-hydroxy-3-(trifluoromethyl)-1-benzofuran-2-one is sourced from PubChem (CID 14175345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).