(Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile

C15H10ClFN2 — CID 113400042

IUPAC(Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESCc1cc(F)ccc1/C(Cl)=C(/C#N)c1ccncc1
InChIInChI=1S/C15H10ClFN2/c1-10-8-12(17)2-3-13(10)15(16)14(9-18)11-4-6-19-7-5-11/h2-8H,1H3/b15-14+
InChIKeyDTIICRXEELFTJV-CCEZHUSRSA-N
MW272.71 g/mol
LogP4.16
Rot. Bonds2

About (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile

(Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 113400042) has the molecular formula C15H10ClFN2 and a molecular weight of 272.71 g/mol. Its IUPAC name is (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile
PubChem CID113400042
Molecular FormulaC15H10ClFN2
Molecular Weight272.71 g/mol
Exact Mass272.05
IUPAC Name(Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESCc1cc(F)ccc1/C(Cl)=C(/C#N)c1ccncc1
InChIInChI=1S/C15H10ClFN2/c1-10-8-12(17)2-3-13(10)15(16)14(9-18)11-4-6-19-7-5-11/h2-8H,1H3/b15-14+
InChIKeyDTIICRXEELFTJV-CCEZHUSRSA-N
XLogP4.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
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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Related Compounds

(Z)-3-chloro-3-(5-chloro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 82883472
(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
CID 80525009
(Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
CID 80524794
3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile
CID 76922610
(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80525305
(Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80525565
(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 80525441
4-fluoro-N,2-dimethyl-N-pyridin-4-ylbenzamide
CID 106934866
3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
CID 76922556
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361
4-fluoro-N,2-dimethyl-N-(1-pyridin-4-ylethyl)benzamide
CID 115745848
4-fluoro-N-hydroxy-2-methylbenzenecarboximidoyl chloride
CID 130174120

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile (CID 113400042) is (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile is Cc1cc(F)ccc1/C(Cl)=C(/C#N)c1ccncc1.
What is the InChIKey of (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is DTIICRXEELFTJV-CCEZHUSRSA-N. The full InChI is InChI=1S/C15H10ClFN2/c1-10-8-12(17)2-3-13(10)15(16)14(9-18)11-4-6-19-7-5-11/h2-8H,1H3/b15-14+.
What are the key properties of (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile?
(Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 272.71 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 (Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 113400042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).