2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile

C13H22F3N3O — CID 63339270

IUPAC2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O/c1-2-12(10-17)19-7-5-18(6-8-19)4-3-9-20-11-13(14,15)16/h12H,2-9,11H2,1H3
InChIKeyOYIUTEVJKBMLTE-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.88
Rot. Bonds7

About 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile

2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile (PubChem CID 63339270) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile
PubChem CID63339270
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O/c1-2-12(10-17)19-7-5-18(6-8-19)4-3-9-20-11-13(14,15)16/h12H,2-9,11H2,1H3
InChIKeyOYIUTEVJKBMLTE-UHFFFAOYSA-N
XLogP1.88
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile
CID 104647613
4-(1-bromoethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine
CID 106838250
2-[4-(2,2-difluoroethyl)piperazin-1-yl]butanenitrile
CID 55219345
2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]methyl]propan-2-amine
CID 62592230
2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
CID 61491188
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butanenitrile
CID 55211744
N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]piperidin-4-yl]ethanamine
CID 63853081
2-(4-hexylpiperazin-1-yl)pentanenitrile
CID 63339849
(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119752100
2-[4-(4-methylpentyl)piperazin-1-yl]pentanenitrile
CID 83156288
2-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]butanenitrile
CID 63339572
N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide
CID 47810018

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile (CID 63339270) is 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile?
The InChIKey is OYIUTEVJKBMLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c1-2-12(10-17)19-7-5-18(6-8-19)4-3-9-20-11-13(14,15)16/h12H,2-9,11H2,1H3.
What are the key properties of 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile?
2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile has a molecular weight of 293.33 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63339270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).