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

C10H6F3NO3 — CID 83488182

IUPAC6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid
SMILESO=C(O)C1=NOc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C10H6F3NO3/c11-10(12,13)6-1-2-8-5(3-6)4-7(9(15)16)14-17-8/h1-3H,4H2,(H,15,16)
InChIKeyDXDQBQCVMUSFEE-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.08
Rot. Bonds1

About 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid

6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid (PubChem CID 83488182) has the molecular formula C10H6F3NO3 and a molecular weight of 245.16 g/mol. Its IUPAC name is 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid.

Molecular Properties

Compound Name6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid
PubChem CID83488182
Molecular FormulaC10H6F3NO3
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Name6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid
SMILESO=C(O)C1=NOc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C10H6F3NO3/c11-10(12,13)6-1-2-8-5(3-6)4-7(9(15)16)14-17-8/h1-3H,4H2,(H,15,16)
InChIKeyDXDQBQCVMUSFEE-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

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid?
The IUPAC name of 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid (CID 83488182) is 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid.
What is the SMILES notation for 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid?
The canonical SMILES for 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid is O=C(O)C1=NOc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid?
The InChIKey is DXDQBQCVMUSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3/c11-10(12,13)6-1-2-8-5(3-6)4-7(9(15)16)14-17-8/h1-3H,4H2,(H,15,16).
What are the key properties of 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid?
6-(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 6-(trifluoromethyl)-4H-1,2-benzoxazine-3-carboxylic acid is sourced from PubChem (CID 83488182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).