4-(dibutylamino)-2-(trifluoromethyl)benzonitrile

C16H21F3N2 — CID 11392366

IUPAC4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCCCN(CCCC)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2/c1-3-5-9-21(10-6-4-2)14-8-7-13(12-20)15(11-14)16(17,18)19/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyDROJJNYRJOQECY-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.98
Rot. Bonds7

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

4-(dibutylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 11392366) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID11392366
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCCCN(CCCC)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2/c1-3-5-9-21(10-6-4-2)14-8-7-13(12-20)15(11-14)16(17,18)19/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyDROJJNYRJOQECY-UHFFFAOYSA-N
XLogP4.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
CID 102993184
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11718980
4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 112698451
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-[2,3-dihydroxypropyl(2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11198288
4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11289510

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile (CID 11392366) is 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile is CCCCN(CCCC)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is DROJJNYRJOQECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-3-5-9-21(10-6-4-2)14-8-7-13(12-20)15(11-14)16(17,18)19/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile?
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.35 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11392366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).