5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile

C25H31F3N2 — CID 54293439

IUPAC5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
SMILESCC(C)N(CCCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)Cc1ccccc1
InChIInChI=1S/C25H31F3N2/c1-19(2)24(18-29,22-13-8-9-14-23(22)25(26,27)28)15-10-16-30(20(3)4)17-21-11-6-5-7-12-21/h5-9,11-14,19-20H,10,15-17H2,1-4H3
InChIKeyRZCZYAITWDORJO-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.81
Rot. Bonds9

About 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile

5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile (PubChem CID 54293439) has the molecular formula C25H31F3N2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile.

Molecular Properties

Compound Name5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
PubChem CID54293439
Molecular FormulaC25H31F3N2
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
SMILESCC(C)N(CCCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)Cc1ccccc1
InChIInChI=1S/C25H31F3N2/c1-19(2)24(18-29,22-13-8-9-14-23(22)25(26,27)28)15-10-16-30(20(3)4)17-21-11-6-5-7-12-21/h5-9,11-14,19-20H,10,15-17H2,1-4H3
InChIKeyRZCZYAITWDORJO-UHFFFAOYSA-N
XLogP6.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(propan-2-yl)amino]-2-cyclobutyl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428269
5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
CID 21181834
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154
5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile
CID 21181158
5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181633
N'-benzyl-3,3-dimethyl-N'-propan-2-ylhexane-1,6-diamine
CID 65295753
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428274
5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931
5-[2-phenylethyl(propyl)amino]-2-propan-2-yl-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 21181067
5-[benzyl(methyl)amino]-2-(4-bromophenyl)-2-propan-2-ylpentanenitrile
CID 21181634
N'-benzyl-N'-propan-2-ylheptane-1,7-diamine
CID 28597865
5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
CID 65255927

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile?
The IUPAC name of 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile (CID 54293439) is 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile.
What is the SMILES notation for 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile?
The canonical SMILES for 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile is CC(C)N(CCCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile?
The InChIKey is RZCZYAITWDORJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2/c1-19(2)24(18-29,22-13-8-9-14-23(22)25(26,27)28)15-10-16-30(20(3)4)17-21-11-6-5-7-12-21/h5-9,11-14,19-20H,10,15-17H2,1-4H3.
What are the key properties of 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile?
5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile has a molecular weight of 416.53 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile is sourced from PubChem (CID 54293439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).