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

C10H7F3N2 — CID 13034549

IUPAC(Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C=C(\N)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H7F3N2/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14/h1-5H,15H2/b9-5-
InChIKeyMGOREHONZRQUPG-UITAMQMPSA-N
MW212.17 g/mol
LogP2.53
Rot. Bonds1

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

(Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 13034549) has the molecular formula C10H7F3N2 and a molecular weight of 212.17 g/mol. Its IUPAC name is (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID13034549
Molecular FormulaC10H7F3N2
Molecular Weight212.17 g/mol
Exact Mass212.06
IUPAC Name(Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C=C(\N)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H7F3N2/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14/h1-5H,15H2/b9-5-
InChIKeyMGOREHONZRQUPG-UITAMQMPSA-N
XLogP2.53
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 ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 13034549) is (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C=C(\N)c1ccccc1C(F)(F)F.
What is the InChIKey of (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is MGOREHONZRQUPG-UITAMQMPSA-N. The full InChI is InChI=1S/C10H7F3N2/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-6-14/h1-5H,15H2/b9-5-.
What are the key properties of (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 212.17 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 13034549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).