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

C12H18F3N3O — CID 62968827

IUPAC3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
SMILESCC(C)C(C#N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O/c1-9(2)10(7-16)11(19)18-5-3-17(4-6-18)8-12(13,14)15/h9-10H,3-6,8H2,1-2H3
InChIKeyMDEHOLHZRFXPGC-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.49
Rot. Bonds3

About 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile

3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile (PubChem CID 62968827) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
PubChem CID62968827
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
SMILESCC(C)C(C#N)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O/c1-9(2)10(7-16)11(19)18-5-3-17(4-6-18)8-12(13,14)15/h9-10H,3-6,8H2,1-2H3
InChIKeyMDEHOLHZRFXPGC-UHFFFAOYSA-N
XLogP1.49
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile
CID 62968650
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
[(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
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 81088519
2-(methylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61260523

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile (CID 62968827) is 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile is CC(C)C(C#N)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile?
The InChIKey is MDEHOLHZRFXPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-9(2)10(7-16)11(19)18-5-3-17(4-6-18)8-12(13,14)15/h9-10H,3-6,8H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile?
3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile has a molecular weight of 277.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]butanenitrile is sourced from PubChem (CID 62968827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).