6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one

C12H10F3NO4 — CID 104932533

IUPAC6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)COCC(F)(F)F)cc2N1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)6-19-4-9(17)7-1-2-10-8(3-7)16-11(18)5-20-10/h1-3H,4-6H2,(H,16,18)
InChIKeyNXVITLFXFAPGDE-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.78
Rot. Bonds4

About 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one

6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 104932533) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID104932533
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)COCC(F)(F)F)cc2N1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)6-19-4-9(17)7-1-2-10-8(3-7)16-11(18)5-20-10/h1-3H,4-6H2,(H,16,18)
InChIKeyNXVITLFXFAPGDE-UHFFFAOYSA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
3-oxo-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17464422
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 97088714
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
CID 8815801
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one (CID 104932533) is 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)COCC(F)(F)F)cc2N1.
What is the InChIKey of 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NXVITLFXFAPGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)6-19-4-9(17)7-1-2-10-8(3-7)16-11(18)5-20-10/h1-3H,4-6H2,(H,16,18).
What are the key properties of 6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 289.21 g/mol, XLogP of 1.78, 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]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 104932533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).