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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Related Compounds

(R)-pyridin-3-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
CID 26357267
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol
CID 171401416
3-benzyl-6-[2-[3-(cyclohexa-1,3-dien-1-ylmethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 163923019
3-benzyl-6-ethoxy-2,4-dihydro-1,3-benzoxazine
CID 939627
3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine
CID 146661276
8-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134795105
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 126473442
3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 139547088
3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 126464804

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).