3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile

C10H8BrF3N2 — CID 82798160

IUPAC3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCN(CC(F)(F)F)c1ccc(C#N)cc1Br
InChIInChI=1S/C10H8BrF3N2/c1-16(6-10(12,13)14)9-3-2-7(5-15)4-8(9)11/h2-4H,6H2,1H3
InChIKeyVMKFCLZKNBLIAB-UHFFFAOYSA-N
MW293.09 g/mol
LogP3.32
Rot. Bonds2

About 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile

3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 82798160) has the molecular formula C10H8BrF3N2 and a molecular weight of 293.09 g/mol. Its IUPAC name is 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID82798160
Molecular FormulaC10H8BrF3N2
Molecular Weight293.09 g/mol
Exact Mass291.98
IUPAC Name3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCN(CC(F)(F)F)c1ccc(C#N)cc1Br
InChIInChI=1S/C10H8BrF3N2/c1-16(6-10(12,13)14)9-3-2-7(5-15)4-8(9)11/h2-4H,6H2,1H3
InChIKeyVMKFCLZKNBLIAB-UHFFFAOYSA-N
XLogP3.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.09
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 82713869
3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
CID 82808752
3-bromo-N-methyl-N-(2,2,2-trifluoroethyl)pyridin-4-amine
CID 104778120
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile
CID 55008751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 82798160) is 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile is CN(CC(F)(F)F)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is VMKFCLZKNBLIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2/c1-16(6-10(12,13)14)9-3-2-7(5-15)4-8(9)11/h2-4H,6H2,1H3.
What are the key properties of 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 293.09 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 82798160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).