2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile

C14H18F3N3 — CID 62639916

IUPAC2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)N(C)CCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H18F3N3/c1-10(2)20(3)7-6-19-13-5-4-12(14(15,16)17)8-11(13)9-18/h4-5,8,10,19H,6-7H2,1-3H3
InChIKeyPSVZHERPDIPGLH-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.33
Rot. Bonds5

About 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile

2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 62639916) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID62639916
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCC(C)N(C)CCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H18F3N3/c1-10(2)20(3)7-6-19-13-5-4-12(14(15,16)17)8-11(13)9-18/h4-5,8,10,19H,6-7H2,1-3H3
InChIKeyPSVZHERPDIPGLH-UHFFFAOYSA-N
XLogP3.33
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
CID 115303038
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 115698517
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 115511638
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile (CID 62639916) is 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile is CC(C)N(C)CCNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is PSVZHERPDIPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-10(2)20(3)7-6-19-13-5-4-12(14(15,16)17)8-11(13)9-18/h4-5,8,10,19H,6-7H2,1-3H3.
What are the key properties of 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 285.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62639916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).