4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile

C8H9F3N2O2 — CID 78945532

IUPAC4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)CC(F)(F)F)CCO1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)3-7(14)13-1-2-15-6(4-12)5-13/h6H,1-3,5H2
InChIKeyPTYROWOHWQMSQQ-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.69
Rot. Bonds1

About 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile

4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile (PubChem CID 78945532) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile
PubChem CID78945532
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)CC(F)(F)F)CCO1
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)3-7(14)13-1-2-15-6(4-12)5-13/h6H,1-3,5H2
InChIKeyPTYROWOHWQMSQQ-UHFFFAOYSA-N
XLogP0.69
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile (CID 78945532) is 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)CC(F)(F)F)CCO1.
What is the InChIKey of 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile?
The InChIKey is PTYROWOHWQMSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)3-7(14)13-1-2-15-6(4-12)5-13/h6H,1-3,5H2.
What are the key properties of 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile?
4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile has a molecular weight of 222.17 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropanoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 78945532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).