4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile

C14H18F3N3 — CID 62641516

IUPAC4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)N(C)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3/c1-10(2)20(3)7-6-19-12-5-4-11(9-18)13(8-12)14(15,16)17/h4-5,8,10,19H,6-7H2,1-3H3
InChIKeyBXNSJTLYWIATAK-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.33
Rot. Bonds5

About 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile

4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 62641516) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID62641516
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)N(C)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3/c1-10(2)20(3)7-6-19-12-5-4-11(9-18)13(8-12)14(15,16)17/h4-5,8,10,19H,6-7H2,1-3H3
InChIKeyBXNSJTLYWIATAK-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

4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile (CID 62641516) is 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile is CC(C)N(C)CCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BXNSJTLYWIATAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c1-10(2)20(3)7-6-19-12-5-4-11(9-18)13(8-12)14(15,16)17/h4-5,8,10,19H,6-7H2,1-3H3.
What are the key properties of 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(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 4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62641516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).