3-[4-(trifluoromethyl)anilino]prop-2-enenitrile

C10H7F3N2 — CID 151510157

IUPAC3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC=CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3N2/c11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14/h1-5,7,15H
InChIKeyPSGZOBRJOQVCJL-UHFFFAOYSA-N
MW212.17 g/mol
LogP3.15
Rot. Bonds2

About 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile

3-[4-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 151510157) has the molecular formula C10H7F3N2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID151510157
Molecular FormulaC10H7F3N2
Molecular Weight212.17 g/mol
Exact Mass212.06
IUPAC Name3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC=CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3N2/c11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14/h1-5,7,15H
InChIKeyPSGZOBRJOQVCJL-UHFFFAOYSA-N
XLogP3.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483867
3-[2-hydrazinyl-4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169484211
(2E)-2-cyano-2-hydroxyimino-N-[4-(trifluoromethyl)phenyl]acetamide
CID 51033251
1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 4224087
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
4-fluoro-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 135372419
(Z)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67745537
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile (CID 151510157) is 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile is N#CC=CNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is PSGZOBRJOQVCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2/c11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14/h1-5,7,15H.
What are the key properties of 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile?
3-[4-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 212.17 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 151510157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).