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

C13H16F3N3 — CID 62641514

IUPAC4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCCN(C)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3/c1-3-19(2)7-6-18-11-5-4-10(9-17)12(8-11)13(14,15)16/h4-5,8,18H,3,6-7H2,1-2H3
InChIKeyHRWOTIHWZDVYMZ-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.94
Rot. Bonds5

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

4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 62641514) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID62641514
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCCN(C)CCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3/c1-3-19(2)7-6-18-11-5-4-10(9-17)12(8-11)13(14,15)16/h4-5,8,18H,3,6-7H2,1-2H3
InChIKeyHRWOTIHWZDVYMZ-UHFFFAOYSA-N
XLogP2.94
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 115631457
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile (CID 62641514) is 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile is CCN(C)CCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HRWOTIHWZDVYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-3-19(2)7-6-18-11-5-4-10(9-17)12(8-11)13(14,15)16/h4-5,8,18H,3,6-7H2,1-2H3.
What are the key properties of 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 271.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62641514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).