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

C12H11F3N2O — CID 87070148

IUPAC(E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)18-12(13,14)15/h3-6,8H,1-2H3/b10-8-
InChIKeyAMHZWDHKKKSDHD-NTMALXAHSA-N
MW256.23 g/mol
LogP3.01
Rot. Bonds3

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

(E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile (PubChem CID 87070148) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile
PubChem CID87070148
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name(E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)18-12(13,14)15/h3-6,8H,1-2H3/b10-8-
InChIKeyAMHZWDHKKKSDHD-NTMALXAHSA-N
XLogP3.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]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

1-(1-methoxyprop-1-enyl)-3-(trifluoromethoxy)benzene
CID 67275117
(Z)-2-(3-methoxyphenyl)but-2-enenitrile
CID 10035075
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene
CID 79593116
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
ethane;3-(trifluoromethoxy)phenol
CID 143201974
(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
3-(1,1-difluoroethoxy)-N'-hydroxybenzenecarboximidamide
CID 155020410

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile (CID 87070148) is (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile is CN(C)/C=C(/C#N)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile?
The InChIKey is AMHZWDHKKKSDHD-NTMALXAHSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)18-12(13,14)15/h3-6,8H,1-2H3/b10-8-.
What are the key properties of (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile?
(E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile has a molecular weight of 256.23 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-[3-(trifluoromethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 87070148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).