2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile

C18H13F3N2O3 — CID 91512203

IUPAC2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile
SMILESCC1(C)OC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3C#N)cc21
InChIInChI=1S/C18H13F3N2O3/c1-17(2)14-8-10(3-6-15(14)23-16(24)26-17)13-5-4-12(7-11(13)9-22)25-18(19,20)21/h3-8H,1-2H3,(H,23,24)
InChIKeyHCGWBABVTVGSAI-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.92
Rot. Bonds2

About 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile

2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile (PubChem CID 91512203) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile
PubChem CID91512203
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile
SMILESCC1(C)OC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3C#N)cc21
InChIInChI=1S/C18H13F3N2O3/c1-17(2)14-8-10(3-6-15(14)23-16(24)26-17)13-5-4-12(7-11(13)9-22)25-18(19,20)21/h3-8H,1-2H3,(H,23,24)
InChIKeyHCGWBABVTVGSAI-UHFFFAOYSA-N
XLogP4.92
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile (CID 91512203) is 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile is CC1(C)OC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)cc3C#N)cc21.
What is the InChIKey of 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile?
The InChIKey is HCGWBABVTVGSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-17(2)14-8-10(3-6-15(14)23-16(24)26-17)13-5-4-12(7-11(13)9-22)25-18(19,20)21/h3-8H,1-2H3,(H,23,24).
What are the key properties of 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile?
2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile has a molecular weight of 362.31 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 91512203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).