2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile

C18H13F3N2O3 — CID 46948213

IUPAC2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile
SMILESCC1Oc2ccc(C#N)cc2N(Cc2ccccc2OC(F)(F)F)C1=O
InChIInChI=1S/C18H13F3N2O3/c1-11-17(24)23(14-8-12(9-22)6-7-16(14)25-11)10-13-4-2-3-5-15(13)26-18(19,20)21/h2-8,11H,10H2,1H3
InChIKeyHSQWBPDVZKFPPI-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.77
Rot. Bonds3

About 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile

2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile (PubChem CID 46948213) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile
PubChem CID46948213
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile
SMILESCC1Oc2ccc(C#N)cc2N(Cc2ccccc2OC(F)(F)F)C1=O
InChIInChI=1S/C18H13F3N2O3/c1-11-17(24)23(14-8-12(9-22)6-7-16(14)25-11)10-13-4-2-3-5-15(13)26-18(19,20)21/h2-8,11H,10H2,1H3
InChIKeyHSQWBPDVZKFPPI-UHFFFAOYSA-N
XLogP3.77
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile (CID 46948213) is 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile is CC1Oc2ccc(C#N)cc2N(Cc2ccccc2OC(F)(F)F)C1=O.
What is the InChIKey of 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile?
The InChIKey is HSQWBPDVZKFPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-11-17(24)23(14-8-12(9-22)6-7-16(14)25-11)10-13-4-2-3-5-15(13)26-18(19,20)21/h2-8,11H,10H2,1H3.
What are the key properties of 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile?
2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile has a molecular weight of 362.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-4-[[2-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 46948213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).