1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one

C16H13F3N2O2 — CID 19816997

IUPAC1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one
SMILESCC1(C)N=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C16H13F3N2O2/c1-15(2)20-14(21-8-4-3-5-13(21)22)11-9-10(16(17,18)19)6-7-12(11)23-15/h3-9H,1-2H3
InChIKeyMSNHNYAQLMAZAW-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.29
Rot. Bonds

About 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one

1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one (PubChem CID 19816997) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one
PubChem CID19816997
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one
SMILESCC1(C)N=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2O1
InChIInChI=1S/C16H13F3N2O2/c1-15(2)20-14(21-8-4-3-5-13(21)22)11-9-10(16(17,18)19)6-7-12(11)23-15/h3-9H,1-2H3
InChIKeyMSNHNYAQLMAZAW-UHFFFAOYSA-N
XLogP3.29
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one?
The IUPAC name of 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one (CID 19816997) is 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one is CC1(C)N=C(n2ccccc2=O)c2cc(C(F)(F)F)ccc2O1.
What is the InChIKey of 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one?
The InChIKey is MSNHNYAQLMAZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-15(2)20-14(21-8-4-3-5-13(21)22)11-9-10(16(17,18)19)6-7-12(11)23-15/h3-9H,1-2H3.
What are the key properties of 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one?
1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one has a molecular weight of 322.29 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-6-(trifluoromethyl)-1,3-benzoxazin-4-yl]pyridin-2-one is sourced from PubChem (CID 19816997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).