4-[methyl(trifluoromethyl)amino]benzonitrile

C9H7F3N2 — CID 118086707

IUPAC4-[methyl(trifluoromethyl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C9H7F3N2/c1-14(9(10,11)12)8-4-2-7(6-13)3-5-8/h2-5H,1H3
InChIKeyHYGBBFHYAFBJFF-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.51
Rot. Bonds1

About 4-[methyl(trifluoromethyl)amino]benzonitrile

4-[methyl(trifluoromethyl)amino]benzonitrile (PubChem CID 118086707) has the molecular formula C9H7F3N2 and a molecular weight of 200.16 g/mol. Its IUPAC name is 4-[methyl(trifluoromethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl(trifluoromethyl)amino]benzonitrile
PubChem CID118086707
Molecular FormulaC9H7F3N2
Molecular Weight200.16 g/mol
Exact Mass200.06
IUPAC Name4-[methyl(trifluoromethyl)amino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)C(F)(F)F
InChIInChI=1S/C9H7F3N2/c1-14(9(10,11)12)8-4-2-7(6-13)3-5-8/h2-5H,1H3
InChIKeyHYGBBFHYAFBJFF-UHFFFAOYSA-N
XLogP2.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(trifluoromethyl)amino]benzonitrile?
The IUPAC name of 4-[methyl(trifluoromethyl)amino]benzonitrile (CID 118086707) is 4-[methyl(trifluoromethyl)amino]benzonitrile.
What is the SMILES notation for 4-[methyl(trifluoromethyl)amino]benzonitrile?
The canonical SMILES for 4-[methyl(trifluoromethyl)amino]benzonitrile is CN(c1ccc(C#N)cc1)C(F)(F)F.
What is the InChIKey of 4-[methyl(trifluoromethyl)amino]benzonitrile?
The InChIKey is HYGBBFHYAFBJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2/c1-14(9(10,11)12)8-4-2-7(6-13)3-5-8/h2-5H,1H3.
What are the key properties of 4-[methyl(trifluoromethyl)amino]benzonitrile?
4-[methyl(trifluoromethyl)amino]benzonitrile has a molecular weight of 200.16 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(trifluoromethyl)amino]benzonitrile is sourced from PubChem (CID 118086707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).