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

C16H12ClF3N2O2 — CID 126475208

IUPAC7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Cl)ccc2N(Cc2ccc(C(F)(F)F)nc2)C1=O
InChIInChI=1S/C16H12ClF3N2O2/c1-9-15(23)22(12-4-3-11(17)6-13(12)24-9)8-10-2-5-14(21-7-10)16(18,19)20/h2-7,9H,8H2,1H3
InChIKeyOGIQJMZHFNGLHR-UHFFFAOYSA-N
MW356.73 g/mol
LogP4.07
Rot. Bonds2

About 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one

7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 126475208) has the molecular formula C16H12ClF3N2O2 and a molecular weight of 356.73 g/mol. Its IUPAC name is 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
PubChem CID126475208
Molecular FormulaC16H12ClF3N2O2
Molecular Weight356.73 g/mol
Exact Mass356.05
IUPAC Name7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Cl)ccc2N(Cc2ccc(C(F)(F)F)nc2)C1=O
InChIInChI=1S/C16H12ClF3N2O2/c1-9-15(23)22(12-4-3-11(17)6-13(12)24-9)8-10-2-5-14(21-7-10)16(18,19)20/h2-7,9H,8H2,1H3
InChIKeyOGIQJMZHFNGLHR-UHFFFAOYSA-N
XLogP4.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one (CID 126475208) is 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one is CC1Oc2cc(Cl)ccc2N(Cc2ccc(C(F)(F)F)nc2)C1=O.
What is the InChIKey of 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is OGIQJMZHFNGLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2/c1-9-15(23)22(12-4-3-11(17)6-13(12)24-9)8-10-2-5-14(21-7-10)16(18,19)20/h2-7,9H,8H2,1H3.
What are the key properties of 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one?
7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 356.73 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 126475208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).