2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile

C13H15F3N2 — CID 79008436

IUPAC2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile
SMILESCCC(C#N)(Cc1ccccc1)NCC(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-2-12(9-17,18-10-13(14,15)16)8-11-6-4-3-5-7-11/h3-7,18H,2,8,10H2,1H3
InChIKeyBGHNQASHXLMJMG-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.05
Rot. Bonds5

About 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile

2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile (PubChem CID 79008436) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile.

Molecular Properties

Compound Name2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile
PubChem CID79008436
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile
SMILESCCC(C#N)(Cc1ccccc1)NCC(F)(F)F
InChIInChI=1S/C13H15F3N2/c1-2-12(9-17,18-10-13(14,15)16)8-11-6-4-3-5-7-11/h3-7,18H,2,8,10H2,1H3
InChIKeyBGHNQASHXLMJMG-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-2-(ethylamino)butanenitrile
CID 79008092
2-benzyl-2-(prop-2-enylamino)butanenitrile
CID 79008569
2-(3-azidopropylamino)-2-benzylbutanenitrile
CID 79027129
2-benzyl-2-(3-methylanilino)butanenitrile
CID 79008566
2-benzyl-3,3,3-trifluoro-2-methylpropanenitrile
CID 122229682
2,2-difluoro-3-phenylpropanenitrile
CID 83855334
2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile
CID 60998049
methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 79008502
2,2-difluorobutylbenzene
CID 12695736
2-benzyl-2-methylbutanenitrile
CID 65377862
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
azane;2,2,2-trifluoroethylbenzene;hydrochloride
CID 175467010

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The IUPAC name of 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile (CID 79008436) is 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile.
What is the SMILES notation for 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The canonical SMILES for 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile is CCC(C#N)(Cc1ccccc1)NCC(F)(F)F.
What is the InChIKey of 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The InChIKey is BGHNQASHXLMJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-2-12(9-17,18-10-13(14,15)16)8-11-6-4-3-5-7-11/h3-7,18H,2,8,10H2,1H3.
What are the key properties of 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile has a molecular weight of 256.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(2,2,2-trifluoroethylamino)butanenitrile is sourced from PubChem (CID 79008436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).