4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile

C15H20F3N3 — CID 102993184

IUPAC4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCCN(CCCN(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H20F3N3/c1-4-21(9-5-8-20(2)3)13-7-6-12(11-19)14(10-13)15(16,17)18/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyQUXANZNDSHSIQV-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.36
Rot. Bonds6

About 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile

4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 102993184) has the molecular formula C15H20F3N3 and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID102993184
Molecular FormulaC15H20F3N3
Molecular Weight299.34 g/mol
Exact Mass299.16
IUPAC Name4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCCN(CCCN(C)C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H20F3N3/c1-4-21(9-5-8-20(2)3)13-7-6-12(11-19)14(10-13)15(16,17)18/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyQUXANZNDSHSIQV-UHFFFAOYSA-N
XLogP3.36
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 112698451
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 11694681
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile (CID 102993184) is 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile is CCN(CCCN(C)C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QUXANZNDSHSIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3/c1-4-21(9-5-8-20(2)3)13-7-6-12(11-19)14(10-13)15(16,17)18/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 299.34 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102993184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).