5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid

C10H6F3NO3 — CID 83488181

IUPAC5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid
SMILESO=C(O)C1=NOc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C10H6F3NO3/c11-10(12,13)6-2-1-3-8-5(6)4-7(9(15)16)14-17-8/h1-3H,4H2,(H,15,16)
InChIKeyKRMVXCIYHAIGAQ-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.08
Rot. Bonds1

About 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid

5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid (PubChem CID 83488181) has the molecular formula C10H6F3NO3 and a molecular weight of 245.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid
PubChem CID83488181
Molecular FormulaC10H6F3NO3
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Name5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid
SMILESO=C(O)C1=NOc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C10H6F3NO3/c11-10(12,13)6-2-1-3-8-5(6)4-7(9(15)16)14-17-8/h1-3H,4H2,(H,15,16)
InChIKeyKRMVXCIYHAIGAQ-UHFFFAOYSA-N
XLogP2.08
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid (CID 83488181) is 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid is O=C(O)C1=NOc2cccc(C(F)(F)F)c2C1.
What is the InChIKey of 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid?
The InChIKey is KRMVXCIYHAIGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3/c11-10(12,13)6-2-1-3-8-5(6)4-7(9(15)16)14-17-8/h1-3H,4H2,(H,15,16).
What are the key properties of 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid?
5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid has a molecular weight of 245.16 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 83488181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).