(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile

C15H10F2N2O — CID 74766491

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OC(F)F)cc1)c1ccccn1
InChIInChI=1S/C15H10F2N2O/c16-15(17)20-13-6-4-11(5-7-13)9-12(10-18)14-3-1-2-8-19-14/h1-9,15H/b12-9-
InChIKeyAITFIEDDOBMUFO-XFXZXTDPSA-N
MW272.25 g/mol
LogP3.75
Rot. Bonds4

About (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile

(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 74766491) has the molecular formula C15H10F2N2O and a molecular weight of 272.25 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID74766491
Molecular FormulaC15H10F2N2O
Molecular Weight272.25 g/mol
Exact Mass272.08
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OC(F)F)cc1)c1ccccn1
InChIInChI=1S/C15H10F2N2O/c16-15(17)20-13-6-4-11(5-7-13)9-12(10-18)14-3-1-2-8-19-14/h1-9,15H/b12-9-
InChIKeyAITFIEDDOBMUFO-XFXZXTDPSA-N
XLogP3.75
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate
CID 2826008
(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 47448589
3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 4238044
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]phenoxy]-N-ethylacetamide
CID 60620136
(Z)-2-pyridin-2-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 38864631
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
(Z)-2-pyridin-2-yl-3-thiophen-3-ylprop-2-enenitrile
CID 7911576
(E)-2-pyridin-2-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 18532722
(E)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 136664514
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 6109259

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile (CID 74766491) is (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile is N#C/C(=C/c1ccc(OC(F)F)cc1)c1ccccn1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is AITFIEDDOBMUFO-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H10F2N2O/c16-15(17)20-13-6-4-11(5-7-13)9-12(10-18)14-3-1-2-8-19-14/h1-9,15H/b12-9-.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 272.25 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 74766491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).