3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine

C15H13F3N2O — CID 134122732

IUPAC3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)CN(Cc1ccncc1)CO2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)13-1-2-14-12(7-13)9-20(10-21-14)8-11-3-5-19-6-4-11/h1-7H,8-10H2
InChIKeyZFNGCVNTFXNVED-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.45
Rot. Bonds2

About 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine

3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 134122732) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
PubChem CID134122732
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)c1ccc2c(c1)CN(Cc1ccncc1)CO2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)13-1-2-14-12(7-13)9-20(10-21-14)8-11-3-5-19-6-4-11/h1-7H,8-10H2
InChIKeyZFNGCVNTFXNVED-UHFFFAOYSA-N
XLogP3.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine (CID 134122732) is 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine is FC(F)(F)c1ccc2c(c1)CN(Cc1ccncc1)CO2.
What is the InChIKey of 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is ZFNGCVNTFXNVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)13-1-2-14-12(7-13)9-20(10-21-14)8-11-3-5-19-6-4-11/h1-7H,8-10H2.
What are the key properties of 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine?
3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 294.28 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 134122732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).