4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile

C12H9F3N2O2 — CID 91756795

IUPAC4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-5-8(6-16)1-2-10(9)17-3-4-19-7-11(17)18/h1-2,5H,3-4,7H2
InChIKeyDCOJYRKYWUJCON-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.94
Rot. Bonds1

About 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile

4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 91756795) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID91756795
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-5-8(6-16)1-2-10(9)17-3-4-19-7-11(17)18/h1-2,5H,3-4,7H2
InChIKeyDCOJYRKYWUJCON-UHFFFAOYSA-N
XLogP1.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile (CID 91756795) is 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is DCOJYRKYWUJCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-5-8(6-16)1-2-10(9)17-3-4-19-7-11(17)18/h1-2,5H,3-4,7H2.
What are the key properties of 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile?
4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 270.21 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91756795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).