3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile

C9H5F3N2 — CID 169483772

IUPAC3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
SMILESN#CC=Cc1cccnc1C(F)(F)F
InChIInChI=1S/C9H5F3N2/c10-9(11,12)8-7(3-1-5-13)4-2-6-14-8/h1-4,6H
InChIKeyHVVYXAINKGVBKT-UHFFFAOYSA-N
MW198.15 g/mol
LogP2.64
Rot. Bonds1

About 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile

3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile (PubChem CID 169483772) has the molecular formula C9H5F3N2 and a molecular weight of 198.15 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
PubChem CID169483772
Molecular FormulaC9H5F3N2
Molecular Weight198.15 g/mol
Exact Mass198.04
IUPAC Name3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
SMILESN#CC=Cc1cccnc1C(F)(F)F
InChIInChI=1S/C9H5F3N2/c10-9(11,12)8-7(3-1-5-13)4-2-6-14-8/h1-4,6H
InChIKeyHVVYXAINKGVBKT-UHFFFAOYSA-N
XLogP2.64
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile
CID 170800060
3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enal
CID 169459390
3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 169483775
3-(4-bromobut-1-enyl)-2-(trifluoromethyl)pyridine
CID 170497810
3-(3-ethenyl-2-pyridinyl)prop-2-enenitrile
CID 57081275
(E)-3-(2-fluorophenyl)prop-2-enenitrile
CID 11062531
3-(5-chloro-8-hydroxyquinolin-7-yl)prop-2-enenitrile
CID 169484431
3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483867
3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enenitrile
CID 169484375
(Z)-3-(2-chlorophenyl)prop-2-enenitrile
CID 11205957
3-(2-iodophenyl)prop-2-enenitrile
CID 5013093
2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?
The IUPAC name of 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile (CID 169483772) is 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile is N#CC=Cc1cccnc1C(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?
The InChIKey is HVVYXAINKGVBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2/c10-9(11,12)8-7(3-1-5-13)4-2-6-14-8/h1-4,6H.
What are the key properties of 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile?
3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile has a molecular weight of 198.15 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 169483772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).