4-(propylamino)-2-(trifluoromethyl)benzonitrile

C11H11F3N2 — CID 11424698

IUPAC4-(propylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6,16H,2,5H2,1H3
InChIKeyUBZLJHZRVUQKNA-UHFFFAOYSA-N
MW228.22 g/mol
LogP3.40
Rot. Bonds3

About 4-(propylamino)-2-(trifluoromethyl)benzonitrile

4-(propylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 11424698) has the molecular formula C11H11F3N2 and a molecular weight of 228.22 g/mol. Its IUPAC name is 4-(propylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(propylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID11424698
Molecular FormulaC11H11F3N2
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name4-(propylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6,16H,2,5H2,1H3
InChIKeyUBZLJHZRVUQKNA-UHFFFAOYSA-N
XLogP3.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-ethylpropyl)-3,4-dimethylaniline
CID 91984
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
3-Fluoro-4-piperazin-1-yl-benzonitrile
CID 596113
1-(3,4-Xylyl)piperazine
CID 2723782
Gsk232420A
CID 11472813
N1-Methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 715666
3-[(2,5-Dimethylphenyl)amino]propanenitrile
CID 2416544
4'-Cyano-3'-(trifluoromethyl)acetanilide
CID 2736741
3-(O-Toluidino)propionitrile
CID 256834
N-Ethyl-2,3-dimethylaniline
CID 584336
4-Amino-2-(trifluoromethyl)benzonitrile
CID 522170
N,3,4-trimethylaniline
CID 12377758

Frequently Asked Questions

What is the IUPAC name of 4-(propylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(propylamino)-2-(trifluoromethyl)benzonitrile (CID 11424698) is 4-(propylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(propylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(propylamino)-2-(trifluoromethyl)benzonitrile is CCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(propylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is UBZLJHZRVUQKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2/c1-2-5-16-9-4-3-8(7-15)10(6-9)11(12,13)14/h3-4,6,16H,2,5H2,1H3.
What are the key properties of 4-(propylamino)-2-(trifluoromethyl)benzonitrile?
4-(propylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 228.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11424698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).