3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile

C9H9F3N2O — CID 114393287

IUPAC3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)7-2-5-14(6-3-7)8(15)1-4-13/h2H,1,3,5-6H2
InChIKeySMSJWCFMCKQLLV-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.62
Rot. Bonds1

About 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile

3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile (PubChem CID 114393287) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
PubChem CID114393287
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)7-2-5-14(6-3-7)8(15)1-4-13/h2H,1,3,5-6H2
InChIKeySMSJWCFMCKQLLV-UHFFFAOYSA-N
XLogP1.62
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile (CID 114393287) is 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile is N#CCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The InChIKey is SMSJWCFMCKQLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)7-2-5-14(6-3-7)8(15)1-4-13/h2H,1,3,5-6H2.
What are the key properties of 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile has a molecular weight of 218.18 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile is sourced from PubChem (CID 114393287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).