2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile

C15H8F3N3 — CID 11231511

IUPAC2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C15H8F3N3/c16-15(17,18)13-6-10(9-4-2-1-3-5-9)11(7-19)14(21)12(13)8-20/h1-6H,21H2
InChIKeyXKAMTIXYJPUNMB-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.70
Rot. Bonds1

About 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile

2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 11231511) has the molecular formula C15H8F3N3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile
PubChem CID11231511
Molecular FormulaC15H8F3N3
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C15H8F3N3/c16-15(17,18)13-6-10(9-4-2-1-3-5-9)11(7-19)14(21)12(13)8-20/h1-6H,21H2
InChIKeyXKAMTIXYJPUNMB-UHFFFAOYSA-N
XLogP3.70
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile (CID 11231511) is 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1N.
What is the InChIKey of 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The InChIKey is XKAMTIXYJPUNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3/c16-15(17,18)13-6-10(9-4-2-1-3-5-9)11(7-19)14(21)12(13)8-20/h1-6H,21H2.
What are the key properties of 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile?
2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 287.24 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phenyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11231511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).