(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C11H9F3N2 — CID 138624935

IUPAC(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCN/C(C#N)=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2/c1-16-10(7-15)6-8-2-4-9(5-3-8)11(12,13)14/h2-6,16H,1H3/b10-6+
InChIKeyWOJMDHGVNVMOEF-UXBLZVDNSA-N
MW226.20 g/mol
LogP2.79
Rot. Bonds2

About (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 138624935) has the molecular formula C11H9F3N2 and a molecular weight of 226.20 g/mol. Its IUPAC name is (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID138624935
Molecular FormulaC11H9F3N2
Molecular Weight226.20 g/mol
Exact Mass226.07
IUPAC Name(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCN/C(C#N)=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2/c1-16-10(7-15)6-8-2-4-9(5-3-8)11(12,13)14/h2-6,16H,1H3/b10-6+
InChIKeyWOJMDHGVNVMOEF-UXBLZVDNSA-N
XLogP2.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-(methylamino)-3-[4-(trifluoromethyl)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

2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3979739
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
1-[(E)-2-nitrosoprop-1-enyl]-4-(trifluoromethyl)benzene
CID 166931724
trimethyl-[(1E,5E)-1-[4-(trifluoromethyl)phenyl]-5-trimethylsilylhepta-1,5-dien-3-yn-2-yl]silane
CID 53310772
3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile
CID 23848435
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
N-tert-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 79341054
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
(Z)-3-[4-[4-[(Z)-2-isocyano-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 58029040
(Z)-4-[4-[(Z)-3-oxo-2-[4-(trifluoromethyl)phenyl]but-1-enyl]phenyl]-3-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 90047932
(2Z)-2-[(4-tert-butylphenyl)methylidene]-3,3-dimethylbutanenitrile
CID 177031340

Frequently Asked Questions

What is the IUPAC name of (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 138624935) is (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is CN/C(C#N)=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is WOJMDHGVNVMOEF-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H9F3N2/c1-16-10(7-15)6-8-2-4-9(5-3-8)11(12,13)14/h2-6,16H,1H3/b10-6+.
What are the key properties of (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 226.20 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 138624935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).