4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile

C18H18F3N3 — CID 56583938

IUPAC4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)C(CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H18F3N3/c1-24(2)17(13-6-4-3-5-7-13)12-23-15-9-8-14(11-22)16(10-15)18(19,20)21/h3-10,17,23H,12H2,1-2H3
InChIKeyVCLNUGFJAUYNBG-UHFFFAOYSA-N
MW333.36 g/mol
LogP4.29
Rot. Bonds5

About 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 56583938) has the molecular formula C18H18F3N3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID56583938
Molecular FormulaC18H18F3N3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(C)C(CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H18F3N3/c1-24(2)17(13-6-4-3-5-7-13)12-23-15-9-8-14(11-22)16(10-15)18(19,20)21/h3-10,17,23H,12H2,1-2H3
InChIKeyVCLNUGFJAUYNBG-UHFFFAOYSA-N
XLogP4.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
CID 133297837
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63905154
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 133306946
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
CID 95699781

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile (CID 56583938) is 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile is CN(C)C(CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VCLNUGFJAUYNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3/c1-24(2)17(13-6-4-3-5-7-13)12-23-15-9-8-14(11-22)16(10-15)18(19,20)21/h3-10,17,23H,12H2,1-2H3.
What are the key properties of 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 333.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56583938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).