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

C12H12BrF3N2 — CID 82797615

IUPAC3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCCN(CC(F)(F)F)c1ccc(C#N)cc1Br
InChIInChI=1S/C12H12BrF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3
InChIKeyLERJSDMKELJTPH-UHFFFAOYSA-N
MW321.14 g/mol
LogP4.10
Rot. Bonds4

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

3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 82797615) has the molecular formula C12H12BrF3N2 and a molecular weight of 321.14 g/mol. Its IUPAC name is 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID82797615
Molecular FormulaC12H12BrF3N2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCCN(CC(F)(F)F)c1ccc(C#N)cc1Br
InChIInChI=1S/C12H12BrF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3
InChIKeyLERJSDMKELJTPH-UHFFFAOYSA-N
XLogP4.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
CID 82808752
3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82798160
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048
5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 114890593
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
CID 87472182
3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
CID 82798518
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 82797615) is 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile is CCCN(CC(F)(F)F)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is LERJSDMKELJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3.
What are the key properties of 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 321.14 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 82797615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).