2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one

C16H13F3N2O2 — CID 126473442

IUPAC2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(F)(F)F)cc2N(Cc2ccncc2)C1=O
InChIInChI=1S/C16H13F3N2O2/c1-10-15(22)21(9-11-4-6-20-7-5-11)13-8-12(16(17,18)19)2-3-14(13)23-10/h2-8,10H,9H2,1H3
InChIKeyQJZOTOTXGISMBP-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.41
Rot. Bonds2

About 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one

2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one (PubChem CID 126473442) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one
PubChem CID126473442
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(F)(F)F)cc2N(Cc2ccncc2)C1=O
InChIInChI=1S/C16H13F3N2O2/c1-10-15(22)21(9-11-4-6-20-7-5-11)13-8-12(16(17,18)19)2-3-14(13)23-10/h2-8,10H,9H2,1H3
InChIKeyQJZOTOTXGISMBP-UHFFFAOYSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452316
4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
CID 126472260
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
6-(1-amino-2-methylpropan-2-yl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 115259686
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one (CID 126473442) is 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one is CC1Oc2ccc(C(F)(F)F)cc2N(Cc2ccncc2)C1=O.
What is the InChIKey of 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one?
The InChIKey is QJZOTOTXGISMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-10-15(22)21(9-11-4-6-20-7-5-11)13-8-12(16(17,18)19)2-3-14(13)23-10/h2-8,10H,9H2,1H3.
What are the key properties of 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one?
2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one has a molecular weight of 322.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 126473442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).