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

C12H12BrF3N2 — CID 114890593

IUPAC5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCCN(CC(F)(F)F)c1ccc(Br)cc1C#N
InChIInChI=1S/C12H12BrF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-10(13)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3
InChIKeyOSXLXWXAFZPRRY-UHFFFAOYSA-N
MW321.14 g/mol
LogP4.10
Rot. Bonds4

About 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile

5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 114890593) has the molecular formula C12H12BrF3N2 and a molecular weight of 321.14 g/mol. Its IUPAC name is 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID114890593
Molecular FormulaC12H12BrF3N2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESCCCN(CC(F)(F)F)c1ccc(Br)cc1C#N
InChIInChI=1S/C12H12BrF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-10(13)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3
InChIKeyOSXLXWXAFZPRRY-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

5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63566929
2-(dipropylamino)-5-methylbenzonitrile
CID 107926828
5-bromo-2-[1-(methylamino)ethyl]-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 82968783
5-bromo-2-[(cyclopropylamino)methyl]-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63553253
4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 66109551
2-(4-bromo-2-cyano-N-ethylanilino)acetamide
CID 103102407
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
CID 114895090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 114890593) is 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile is CCCN(CC(F)(F)F)c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is OSXLXWXAFZPRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2/c1-2-5-18(8-12(14,15)16)11-4-3-10(13)6-9(11)7-17/h3-4,6H,2,5,8H2,1H3.
What are the key properties of 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile?
5-bromo-2-[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 5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 114890593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).