2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine

C19H14F3NO — CID 709063

IUPAC2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine
SMILESFC(F)(F)c1cccc(N2COc3ccc4ccccc4c3C2)c1
InChIInChI=1S/C19H14F3NO/c20-19(21,22)14-5-3-6-15(10-14)23-11-17-16-7-2-1-4-13(16)8-9-18(17)24-12-23/h1-10H,11-12H2
InChIKeyKSOKVAQWSPTDEI-UHFFFAOYSA-N
MW329.32 g/mol
LogP5.22
Rot. Bonds1

About 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine

2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine (PubChem CID 709063) has the molecular formula C19H14F3NO and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine
PubChem CID709063
Molecular FormulaC19H14F3NO
Molecular Weight329.32 g/mol
Exact Mass329.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine
SMILESFC(F)(F)c1cccc(N2COc3ccc4ccccc4c3C2)c1
InChIInChI=1S/C19H14F3NO/c20-19(21,22)14-5-3-6-15(10-14)23-11-17-16-7-2-1-4-13(16)8-9-18(17)24-12-23/h1-10H,11-12H2
InChIKeyKSOKVAQWSPTDEI-UHFFFAOYSA-N
XLogP5.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine (CID 709063) is 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine is FC(F)(F)c1cccc(N2COc3ccc4ccccc4c3C2)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine?
The InChIKey is KSOKVAQWSPTDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO/c20-19(21,22)14-5-3-6-15(10-14)23-11-17-16-7-2-1-4-13(16)8-9-18(17)24-12-23/h1-10H,11-12H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine?
2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine has a molecular weight of 329.32 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[f][1,3]benzoxazine is sourced from PubChem (CID 709063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).