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

C10H7F3N2 — CID 169483983

IUPAC3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2/c11-10(12,13)8-6-7(2-1-5-14)3-4-9(8)15/h1-4,6H,15H2
InChIKeyNZQQNMMBEDOKBD-UHFFFAOYSA-N
MW212.17 g/mol
LogP2.82
Rot. Bonds1

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

3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 169483983) has the molecular formula C10H7F3N2 and a molecular weight of 212.17 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID169483983
Molecular FormulaC10H7F3N2
Molecular Weight212.17 g/mol
Exact Mass212.06
IUPAC Name3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N2/c11-10(12,13)8-6-7(2-1-5-14)3-4-9(8)15/h1-4,6H,15H2
InChIKeyNZQQNMMBEDOKBD-UHFFFAOYSA-N
XLogP2.82
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 169483983) is 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC=Cc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is NZQQNMMBEDOKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2/c11-10(12,13)8-6-7(2-1-5-14)3-4-9(8)15/h1-4,6H,15H2.
What are the key properties of 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 212.17 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 169483983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).