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

C9H11F3N2 — CID 126776212

IUPAC3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
SMILESN#CCCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2/c10-9(11,12)8-2-6-14(7-3-8)5-1-4-13/h2H,1,3,5-7H2
InChIKeyQYQFYWFLWRILJQ-UHFFFAOYSA-N
MW204.19 g/mol
LogP2.09
Rot. Bonds2

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

3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile (PubChem CID 126776212) has the molecular formula C9H11F3N2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
PubChem CID126776212
Molecular FormulaC9H11F3N2
Molecular Weight204.19 g/mol
Exact Mass204.09
IUPAC Name3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
SMILESN#CCCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C9H11F3N2/c10-9(11,12)8-2-6-14(7-3-8)5-1-4-13/h2H,1,3,5-7H2
InChIKeyQYQFYWFLWRILJQ-UHFFFAOYSA-N
XLogP2.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 52.09
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-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile (CID 126776212) is 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile is N#CCCN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The InChIKey is QYQFYWFLWRILJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2/c10-9(11,12)8-2-6-14(7-3-8)5-1-4-13/h2H,1,3,5-7H2.
What are the key properties of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile has a molecular weight of 204.19 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile is sourced from PubChem (CID 126776212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).