6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one

C11H8F3NO4 — CID 103206533

IUPAC6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(COCC(F)(F)F)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)5-18-4-8(16)6-1-2-7-9(3-6)19-10(17)15-7/h1-3H,4-5H2,(H,15,17)
InChIKeyNYTBSQVJPUBDCE-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.88
Rot. Bonds4

About 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one

6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one (PubChem CID 103206533) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one
PubChem CID103206533
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(COCC(F)(F)F)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)5-18-4-8(16)6-1-2-7-9(3-6)19-10(17)15-7/h1-3H,4-5H2,(H,15,17)
InChIKeyNYTBSQVJPUBDCE-UHFFFAOYSA-N
XLogP1.88
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]ethylcarbamic acid
CID 175287249
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
CID 43161895
2-hydroxyethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 116862950
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-[2-(3-ethoxycyclobutyl)acetyl]-3H-1,3-benzoxazol-2-one
CID 103162397
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 104932533
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
1-(3-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799454

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one (CID 103206533) is 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one is O=C(COCC(F)(F)F)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NYTBSQVJPUBDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)5-18-4-8(16)6-1-2-7-9(3-6)19-10(17)15-7/h1-3H,4-5H2,(H,15,17).
What are the key properties of 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one?
6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 275.18 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 103206533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).