2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one

C15H9F3N2O3 — CID 10615794

IUPAC2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one
SMILESO=c1oc(Nc2ccccc2OC(F)(F)F)nc2ccccc12
InChIInChI=1S/C15H9F3N2O3/c16-15(17,18)23-12-8-4-3-7-11(12)20-14-19-10-6-2-1-5-9(10)13(21)22-14/h1-8H,(H,19,20)
InChIKeyQMPGYVFSCPYRTB-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.83
Rot. Bonds3

About 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one

2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one (PubChem CID 10615794) has the molecular formula C15H9F3N2O3 and a molecular weight of 322.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one
PubChem CID10615794
Molecular FormulaC15H9F3N2O3
Molecular Weight322.24 g/mol
Exact Mass322.06
IUPAC Name2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one
SMILESO=c1oc(Nc2ccccc2OC(F)(F)F)nc2ccccc12
InChIInChI=1S/C15H9F3N2O3/c16-15(17,18)23-12-8-4-3-7-11(12)20-14-19-10-6-2-1-5-9(10)13(21)22-14/h1-8H,(H,19,20)
InChIKeyQMPGYVFSCPYRTB-UHFFFAOYSA-N
XLogP3.83
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one (CID 10615794) is 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one is O=c1oc(Nc2ccccc2OC(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one?
The InChIKey is QMPGYVFSCPYRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3/c16-15(17,18)23-12-8-4-3-7-11(12)20-14-19-10-6-2-1-5-9(10)13(21)22-14/h1-8H,(H,19,20).
What are the key properties of 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one?
2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one has a molecular weight of 322.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)anilino]-3,1-benzoxazin-4-one is sourced from PubChem (CID 10615794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).