2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

C9H6F3NO3 — CID 586083

IUPAC2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1(O)C(F)(F)F
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)8(15)7(14)13-5-3-1-2-4-6(5)16-8/h1-4,15H,(H,13,14)
InChIKeyQDPPYJJMUMSMIL-UHFFFAOYSA-N
MW233.14 g/mol
LogP1.27
Rot. Bonds

About 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 586083) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID586083
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Name2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1(O)C(F)(F)F
InChIInChI=1S/C9H6F3NO3/c10-9(11,12)8(15)7(14)13-5-3-1-2-4-6(5)16-8/h1-4,15H,(H,13,14)
InChIKeyQDPPYJJMUMSMIL-UHFFFAOYSA-N
XLogP1.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (CID 586083) is 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1(O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is QDPPYJJMUMSMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c10-9(11,12)8(15)7(14)13-5-3-1-2-4-6(5)16-8/h1-4,15H,(H,13,14).
What are the key properties of 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 233.14 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 586083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).