3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one

C16H13F3N2O2 — CID 67017330

IUPAC3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESCC1(C)Oc2nc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIInChI=1S/C16H13F3N2O2/c1-15(2)14(22)21-12-8-7-11(20-13(12)23-15)9-3-5-10(6-4-9)16(17,18)19/h3-8H,1-2H3,(H,21,22)
InChIKeyVHKWECMFTGMCIX-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.88
Rot. Bonds1

About 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one

3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 67017330) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID67017330
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESCC1(C)Oc2nc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIInChI=1S/C16H13F3N2O2/c1-15(2)14(22)21-12-8-7-11(20-13(12)23-15)9-3-5-10(6-4-9)16(17,18)19/h3-8H,1-2H3,(H,21,22)
InChIKeyVHKWECMFTGMCIX-UHFFFAOYSA-N
XLogP3.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one (CID 67017330) is 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one is CC1(C)Oc2nc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.
What is the InChIKey of 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is VHKWECMFTGMCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-15(2)14(22)21-12-8-7-11(20-13(12)23-15)9-3-5-10(6-4-9)16(17,18)19/h3-8H,1-2H3,(H,21,22).
What are the key properties of 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one?
3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 322.29 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 67017330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).