(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile

C17H15FN2 — CID 1250195

IUPAC(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C17H15FN2/c1-20(2)17-8-6-13(7-9-17)10-15(12-19)14-4-3-5-16(18)11-14/h3-11H,1-2H3/b15-10-
InChIKeyBXRRXWLGBINIFJ-GDNBJRDFSA-N
MW266.32 g/mol
LogP3.96
Rot. Bonds3

About (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 1250195) has the molecular formula C17H15FN2 and a molecular weight of 266.32 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID1250195
Molecular FormulaC17H15FN2
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C17H15FN2/c1-20(2)17-8-6-13(7-9-17)10-15(12-19)14-4-3-5-16(18)11-14/h3-11H,1-2H3/b15-10-
InChIKeyBXRRXWLGBINIFJ-GDNBJRDFSA-N
XLogP3.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
3-[4-(dimethylamino)phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3991442
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
(Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126397295
2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2975998
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395674
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 1250195) is (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile is CN(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is BXRRXWLGBINIFJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H15FN2/c1-20(2)17-8-6-13(7-9-17)10-15(12-19)14-4-3-5-16(18)11-14/h3-11H,1-2H3/b15-10-.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 266.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1250195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).