3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile

C15H9BrF2N2O — CID 4238044

IUPAC3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)ccc1OC(F)F)c1ccccn1
InChIInChI=1S/C15H9BrF2N2O/c16-12-4-5-14(21-15(17)18)10(8-12)7-11(9-19)13-3-1-2-6-20-13/h1-8,15H
InChIKeySJSIUYNJYYJTLK-UHFFFAOYSA-N
MW351.15 g/mol
LogP4.51
Rot. Bonds4

About 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile

3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 4238044) has the molecular formula C15H9BrF2N2O and a molecular weight of 351.15 g/mol. Its IUPAC name is 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID4238044
Molecular FormulaC15H9BrF2N2O
Molecular Weight351.15 g/mol
Exact Mass349.99
IUPAC Name3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)ccc1OC(F)F)c1ccccn1
InChIInChI=1S/C15H9BrF2N2O/c16-12-4-5-14(21-15(17)18)10(8-12)7-11(9-19)13-3-1-2-6-20-13/h1-8,15H
InChIKeySJSIUYNJYYJTLK-UHFFFAOYSA-N
XLogP4.51
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 54.51
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

2-(1,3-benzothiazol-2-yl)-3-[5-bromo-2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5030436
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135615702
(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 74766491
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337337
3-(2,5-dimethylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 5217687
3-naphthalen-1-yl-2-pyridin-2-ylprop-2-enenitrile
CID 2826034
(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 47448589
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649
3-(2,6-dichlorophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 3664547
2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 5214655
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile (CID 4238044) is 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile is N#CC(=Cc1cc(Br)ccc1OC(F)F)c1ccccn1.
What is the InChIKey of 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is SJSIUYNJYYJTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2N2O/c16-12-4-5-14(21-15(17)18)10(8-12)7-11(9-19)13-3-1-2-6-20-13/h1-8,15H.
What are the key properties of 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 351.15 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 4238044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).