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

C15H7F4NO3 — CID 118913410

IUPAC2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(OC(F)(F)F)cc2F)nc2ccccc12
InChIInChI=1S/C15H7F4NO3/c16-11-7-8(23-15(17,18)19)5-6-9(11)13-20-12-4-2-1-3-10(12)14(21)22-13/h1-7H
InChIKeyDXXPPGXLGHIWNA-UHFFFAOYSA-N
MW325.22 g/mol
LogP3.89
Rot. Bonds2

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

2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one (PubChem CID 118913410) has the molecular formula C15H7F4NO3 and a molecular weight of 325.22 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one
PubChem CID118913410
Molecular FormulaC15H7F4NO3
Molecular Weight325.22 g/mol
Exact Mass325.04
IUPAC Name2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(OC(F)(F)F)cc2F)nc2ccccc12
InChIInChI=1S/C15H7F4NO3/c16-11-7-8(23-15(17,18)19)5-6-9(11)13-20-12-4-2-1-3-10(12)14(21)22-13/h1-7H
InChIKeyDXXPPGXLGHIWNA-UHFFFAOYSA-N
XLogP3.89
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one (CID 118913410) is 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(OC(F)(F)F)cc2F)nc2ccccc12.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one?
The InChIKey is DXXPPGXLGHIWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4NO3/c16-11-7-8(23-15(17,18)19)5-6-9(11)13-20-12-4-2-1-3-10(12)14(21)22-13/h1-7H.
What are the key properties of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one?
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one has a molecular weight of 325.22 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 118913410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).