2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one

C16H13F3N2O2 — CID 126472506

IUPAC2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccc(C(F)(F)F)nc2)C1=O
InChIInChI=1S/C16H13F3N2O2/c1-10-15(22)21(12-4-2-3-5-13(12)23-10)9-11-6-7-14(20-8-11)16(17,18)19/h2-8,10H,9H2,1H3
InChIKeyKORUJZURXQMMRJ-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.41
Rot. Bonds2

About 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one

2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 126472506) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
PubChem CID126472506
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccc(C(F)(F)F)nc2)C1=O
InChIInChI=1S/C16H13F3N2O2/c1-10-15(22)21(12-4-2-3-5-13(12)23-10)9-11-6-7-14(20-8-11)16(17,18)19/h2-8,10H,9H2,1H3
InChIKeyKORUJZURXQMMRJ-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one (CID 126472506) is 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(Cc2ccc(C(F)(F)F)nc2)C1=O.
What is the InChIKey of 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is KORUJZURXQMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-10-15(22)21(12-4-2-3-5-13(12)23-10)9-11-6-7-14(20-8-11)16(17,18)19/h2-8,10H,9H2,1H3.
What are the key properties of 2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 126472506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).