2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride

C9H4ClF2NO2 — CID 118843437

IUPAC2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2nc(C(F)F)oc2c1
InChIInChI=1S/C9H4ClF2NO2/c10-7(14)4-1-2-5-6(3-4)15-9(13-5)8(11)12/h1-3,8H
InChIKeyPHEWGTQWCRWOHY-UHFFFAOYSA-N
MW231.59 g/mol
LogP3.14
Rot. Bonds2

About 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride

2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride (PubChem CID 118843437) has the molecular formula C9H4ClF2NO2 and a molecular weight of 231.59 g/mol. Its IUPAC name is 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride.

Molecular Properties

Compound Name2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride
PubChem CID118843437
Molecular FormulaC9H4ClF2NO2
Molecular Weight231.59 g/mol
Exact Mass230.99
IUPAC Name2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2nc(C(F)F)oc2c1
InChIInChI=1S/C9H4ClF2NO2/c10-7(14)4-1-2-5-6(3-4)15-9(13-5)8(11)12/h1-3,8H
InChIKeyPHEWGTQWCRWOHY-UHFFFAOYSA-N
XLogP3.14
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride?
The IUPAC name of 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride (CID 118843437) is 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride.
What is the SMILES notation for 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride?
The canonical SMILES for 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride is O=C(Cl)c1ccc2nc(C(F)F)oc2c1.
What is the InChIKey of 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride?
The InChIKey is PHEWGTQWCRWOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF2NO2/c10-7(14)4-1-2-5-6(3-4)15-9(13-5)8(11)12/h1-3,8H.
What are the key properties of 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride?
2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride has a molecular weight of 231.59 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride is sourced from PubChem (CID 118843437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).