2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine

C16H13F3N2O2 — CID 10710946

IUPAC2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine
SMILESCC1(C)N=C(c2ccccn2)c2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C16H13F3N2O2/c1-15(2)21-14(12-5-3-4-8-20-12)11-9-10(22-16(17,18)19)6-7-13(11)23-15/h3-9H,1-2H3
InChIKeyAKRHGXJMDOFCOM-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.95
Rot. Bonds2

About 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine

2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine (PubChem CID 10710946) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine.

Molecular Properties

Compound Name2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine
PubChem CID10710946
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine
SMILESCC1(C)N=C(c2ccccn2)c2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C16H13F3N2O2/c1-15(2)21-14(12-5-3-4-8-20-12)11-9-10(22-16(17,18)19)6-7-13(11)23-15/h3-9H,1-2H3
InChIKeyAKRHGXJMDOFCOM-UHFFFAOYSA-N
XLogP3.95
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine?
The IUPAC name of 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine (CID 10710946) is 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine.
What is the SMILES notation for 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine?
The canonical SMILES for 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine is CC1(C)N=C(c2ccccn2)c2cc(OC(F)(F)F)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine?
The InChIKey is AKRHGXJMDOFCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-15(2)21-14(12-5-3-4-8-20-12)11-9-10(22-16(17,18)19)6-7-13(11)23-15/h3-9H,1-2H3.
What are the key properties of 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine?
2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine has a molecular weight of 322.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine is sourced from PubChem (CID 10710946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).