6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one

C10H9F2NO2 — CID 116841588

IUPAC6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(C)(F)F)ccc21
InChIInChI=1S/C10H9F2NO2/c1-10(11,12)6-3-4-7-8(5-6)15-9(14)13(7)2/h3-5H,1-2H3
InChIKeyGHQMKCVLMAMOOR-UHFFFAOYSA-N
MW213.18 g/mol
LogP2.24
Rot. Bonds1

About 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one

6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116841588) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116841588
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(C)(F)F)ccc21
InChIInChI=1S/C10H9F2NO2/c1-10(11,12)6-3-4-7-8(5-6)15-9(14)13(7)2/h3-5H,1-2H3
InChIKeyGHQMKCVLMAMOOR-UHFFFAOYSA-N
XLogP2.24
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-difluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116840935
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
N-(4-tert-butylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713117
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653
2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115174971

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one (CID 116841588) is 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(C)(F)F)ccc21.
What is the InChIKey of 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is GHQMKCVLMAMOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-10(11,12)6-3-4-7-8(5-6)15-9(14)13(7)2/h3-5H,1-2H3.
What are the key properties of 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one?
6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 213.18 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116841588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).