3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C15H9F3N2 — CID 2803789

IUPAC3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3N2/c16-15(17,18)13-5-3-4-11(8-13)12(10-19)9-14-6-1-2-7-20-14/h1-9H
InChIKeyHQIKPVNJLGVDCY-UHFFFAOYSA-N
MW274.25 g/mol
LogP4.16
Rot. Bonds2

About 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 2803789) has the molecular formula C15H9F3N2 and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID2803789
Molecular FormulaC15H9F3N2
Molecular Weight274.25 g/mol
Exact Mass274.07
IUPAC Name3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3N2/c16-15(17,18)13-5-3-4-11(8-13)12(10-19)9-14-6-1-2-7-20-14/h1-9H
InChIKeyHQIKPVNJLGVDCY-UHFFFAOYSA-N
XLogP4.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 2803789) is 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccccn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is HQIKPVNJLGVDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2/c16-15(17,18)13-5-3-4-11(8-13)12(10-19)9-14-6-1-2-7-20-14/h1-9H.
What are the key properties of 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 274.25 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2803789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).