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

C10H8F3NO3 — CID 51063816

IUPAC7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CNc2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)5-1-2-6-7(3-5)17-8(4-14-6)9(15)16/h1-3,8,14H,4H2,(H,15,16)
InChIKeySDMGVMKYXXJFLQ-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.96
Rot. Bonds1

About 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 51063816) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
PubChem CID51063816
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CNc2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)5-1-2-6-7(3-5)17-8(4-14-6)9(15)16/h1-3,8,14H,4H2,(H,15,16)
InChIKeySDMGVMKYXXJFLQ-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid (CID 51063816) is 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CNc2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is SDMGVMKYXXJFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)5-1-2-6-7(3-5)17-8(4-14-6)9(15)16/h1-3,8,14H,4H2,(H,15,16).
What are the key properties of 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 247.17 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 51063816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).