3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

C13H13F3N2O — CID 59003381

IUPAC3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
SMILESCCC1COc2cc(C#N)ccc2N1CC(F)(F)F
InChIInChI=1S/C13H13F3N2O/c1-2-10-7-19-12-5-9(6-17)3-4-11(12)18(10)8-13(14,15)16/h3-5,10H,2,7-8H2,1H3
InChIKeyDPLRKTQAFSMGSO-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.10
Rot. Bonds2

About 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile

3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile (PubChem CID 59003381) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
PubChem CID59003381
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile
SMILESCCC1COc2cc(C#N)ccc2N1CC(F)(F)F
InChIInChI=1S/C13H13F3N2O/c1-2-10-7-19-12-5-9(6-17)3-4-11(12)18(10)8-13(14,15)16/h3-5,10H,2,7-8H2,1H3
InChIKeyDPLRKTQAFSMGSO-UHFFFAOYSA-N
XLogP3.10
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The IUPAC name of 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile (CID 59003381) is 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile.
What is the SMILES notation for 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The canonical SMILES for 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile is CCC1COc2cc(C#N)ccc2N1CC(F)(F)F.
What is the InChIKey of 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
The InChIKey is DPLRKTQAFSMGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-2-10-7-19-12-5-9(6-17)3-4-11(12)18(10)8-13(14,15)16/h3-5,10H,2,7-8H2,1H3.
What are the key properties of 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile?
3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile has a molecular weight of 270.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine-7-carbonitrile is sourced from PubChem (CID 59003381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).