2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone

C10H6ClF2NO2 — CID 131373552

IUPAC2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
SMILESO=C(CCl)c1ccc2nc(C(F)F)oc2c1
InChIInChI=1S/C10H6ClF2NO2/c11-4-7(15)5-1-2-6-8(3-5)16-10(14-6)9(12)13/h1-3,9H,4H2
InChIKeyWYXJUMKLLSGXHD-UHFFFAOYSA-N
MW245.61 g/mol
LogP3.19
Rot. Bonds3

About 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone

2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone (PubChem CID 131373552) has the molecular formula C10H6ClF2NO2 and a molecular weight of 245.61 g/mol. Its IUPAC name is 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
PubChem CID131373552
Molecular FormulaC10H6ClF2NO2
Molecular Weight245.61 g/mol
Exact Mass245.01
IUPAC Name2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
SMILESO=C(CCl)c1ccc2nc(C(F)F)oc2c1
InChIInChI=1S/C10H6ClF2NO2/c11-4-7(15)5-1-2-6-8(3-5)16-10(14-6)9(12)13/h1-3,9H,4H2
InChIKeyWYXJUMKLLSGXHD-UHFFFAOYSA-N
XLogP3.19
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
CID 131373558
2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride
CID 118843437
2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone
CID 130967524
2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
CID 131319789
2-chloro-1-(2-sulfanylidene-1,3-benzodioxol-5-yl)ethanone
CID 163711108
5-(chloromethyl)-2-(difluoromethyl)-1,3-benzoxazole
CID 130863160
2-(difluoromethyl)-1,3-benzoxazol-5-ol
CID 118843102
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
2-propan-2-yl-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 53199043
3-methyl-1-(2-phenyl-1,3-benzoxazol-6-yl)butan-1-one
CID 67466384
3-amino-1-(6-chloro-1,3-benzoxazol-2-yl)propan-1-ol
CID 107837473
2-chloro-1-(1,2-dimethylbenzimidazol-5-yl)ethanone
CID 39104493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone (CID 131373552) is 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone is O=C(CCl)c1ccc2nc(C(F)F)oc2c1.
What is the InChIKey of 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone?
The InChIKey is WYXJUMKLLSGXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO2/c11-4-7(15)5-1-2-6-8(3-5)16-10(14-6)9(12)13/h1-3,9H,4H2.
What are the key properties of 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone?
2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone has a molecular weight of 245.61 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone is sourced from PubChem (CID 131373552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).