2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile

C11H16F3N3O — CID 62968650

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
SMILESCCC(C#N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H16F3N3O/c1-2-9(7-15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-6,8H2,1H3
InChIKeyKJAUKTGNFLJEHB-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.24
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile

2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile (PubChem CID 62968650) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
PubChem CID62968650
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
SMILESCCC(C#N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H16F3N3O/c1-2-9(7-15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-6,8H2,1H3
InChIKeyKJAUKTGNFLJEHB-UHFFFAOYSA-N
XLogP1.24
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
CID 62968827
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
2-(4-propylpiperidine-1-carbonyl)butanenitrile
CID 62206665
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 62968051
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
2-(3-azaspiro[5.5]undecane-3-carbonyl)butanenitrile
CID 62930586
[(2S)-1-oxo-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-yl]carbamic acid
CID 174209880
2-methyl-3-(methylamino)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 119844308
2-[4-(methoxymethyl)piperidine-1-carbonyl]butanenitrile
CID 63979968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile (CID 62968650) is 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile is CCC(C#N)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile?
The InChIKey is KJAUKTGNFLJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-2-9(7-15)10(18)17-5-3-16(4-6-17)8-11(12,13)14/h9H,2-6,8H2,1H3.
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile?
2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile has a molecular weight of 263.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile is sourced from PubChem (CID 62968650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).