4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C11H8F3NO4 — CID 60759878

IUPAC4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)10(18)15-5-8(9(16)17)19-7-4-2-1-3-6(7)15/h1-4,8H,5H2,(H,16,17)
InChIKeyLKLGPRRDRNKJOY-UHFFFAOYSA-N
MW275.18 g/mol
LogP1.43
Rot. Bonds1

About 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 60759878) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID60759878
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)10(18)15-5-8(9(16)17)19-7-4-2-1-3-6(7)15/h1-4,8H,5H2,(H,16,17)
InChIKeyLKLGPRRDRNKJOY-UHFFFAOYSA-N
XLogP1.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
(2S)-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30069315
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43242096
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61200134
4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 62686173
4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 24711551

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 60759878) is 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(C(=O)C(F)(F)F)c2ccccc2O1.
What is the InChIKey of 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is LKLGPRRDRNKJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)10(18)15-5-8(9(16)17)19-7-4-2-1-3-6(7)15/h1-4,8H,5H2,(H,16,17).
What are the key properties of 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 275.18 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 60759878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).