3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile

C13H15FN2O — CID 82142841

IUPAC3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile
SMILESCC1(C)CN(CCC#N)c2cc(F)ccc2O1
InChIInChI=1S/C13H15FN2O/c1-13(2)9-16(7-3-6-15)11-8-10(14)4-5-12(11)17-13/h4-5,8H,3,7,9H2,1-2H3
InChIKeyASXUEASTVNGHCV-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.72
Rot. Bonds2

About 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile

3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 82142841) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID82142841
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile
SMILESCC1(C)CN(CCC#N)c2cc(F)ccc2O1
InChIInChI=1S/C13H15FN2O/c1-13(2)9-16(7-3-6-15)11-8-10(14)4-5-12(11)17-13/h4-5,8H,3,7,9H2,1-2H3
InChIKeyASXUEASTVNGHCV-UHFFFAOYSA-N
XLogP2.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile (CID 82142841) is 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile is CC1(C)CN(CCC#N)c2cc(F)ccc2O1.
What is the InChIKey of 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is ASXUEASTVNGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-13(2)9-16(7-3-6-15)11-8-10(14)4-5-12(11)17-13/h4-5,8H,3,7,9H2,1-2H3.
What are the key properties of 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile?
3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 234.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 82142841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).