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

C10H6F3N3 — CID 893038

IUPAC2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(N)c1C#N
InChIInChI=1S/C10H6F3N3/c1-5-2-8(10(11,12)13)7(4-15)9(16)6(5)3-14/h2H,16H2,1H3
InChIKeyUPIFYKLIYUXXAB-UHFFFAOYSA-N
MW225.17 g/mol
LogP2.34
Rot. Bonds

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

2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 893038) has the molecular formula C10H6F3N3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile
PubChem CID893038
Molecular FormulaC10H6F3N3
Molecular Weight225.17 g/mol
Exact Mass225.05
IUPAC Name2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(N)c1C#N
InChIInChI=1S/C10H6F3N3/c1-5-2-8(10(11,12)13)7(4-15)9(16)6(5)3-14/h2H,16H2,1H3
InChIKeyUPIFYKLIYUXXAB-UHFFFAOYSA-N
XLogP2.34
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.34
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-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile (CID 893038) is 2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(N)c1C#N.
What is the InChIKey of 2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile?
The InChIKey is UPIFYKLIYUXXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3/c1-5-2-8(10(11,12)13)7(4-15)9(16)6(5)3-14/h2H,16H2,1H3.
What are the key properties of 2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile?
2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 225.17 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 893038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).