6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one

C15H9F2NO3 — CID 82797081

IUPAC6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(F)c(C(=O)c2ccc3[nH]c(=O)oc3c2)c1F
InChIInChI=1S/C15H9F2NO3/c1-7-2-4-9(16)12(13(7)17)14(19)8-3-5-10-11(6-8)21-15(20)18-10/h2-6H,1H3,(H,18,20)
InChIKeyKTVIQLDLDDOKGU-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.94
Rot. Bonds2

About 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one

6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one (PubChem CID 82797081) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one
PubChem CID82797081
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(F)c(C(=O)c2ccc3[nH]c(=O)oc3c2)c1F
InChIInChI=1S/C15H9F2NO3/c1-7-2-4-9(16)12(13(7)17)14(19)8-3-5-10-11(6-8)21-15(20)18-10/h2-6H,1H3,(H,18,20)
InChIKeyKTVIQLDLDDOKGU-UHFFFAOYSA-N
XLogP2.94
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-chloro-4-fluorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 82875002
6-(5-amino-2-fluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one
CID 103298323
6-(2,5-dimethylbenzoyl)-3H-1,3-benzoxazol-2-one
CID 43161901
6-(2,4-difluorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 43161914
6-(4-methoxybenzoyl)-3H-1,3-benzoxazol-2-one
CID 3059536
6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 82797093
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-(4-bromo-3-chlorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 81290552
(2,6-difluoro-3-methylphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115794384
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
(2,6-difluoro-3-methylphenyl)-(3-methoxy-4-methylphenyl)methanone
CID 115794368
(2,6-difluoro-3-methylphenyl)-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 82814438

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one (CID 82797081) is 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one is Cc1ccc(F)c(C(=O)c2ccc3[nH]c(=O)oc3c2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is KTVIQLDLDDOKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c1-7-2-4-9(16)12(13(7)17)14(19)8-3-5-10-11(6-8)21-15(20)18-10/h2-6H,1H3,(H,18,20).
What are the key properties of 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one?
6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 289.24 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82797081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).