1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one

C13H20F2N4O — CID 166191537

IUPAC1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H20F2N4O/c1-2-3-12(20)18-8-6-17(7-9-18)10-11-16-4-5-19(11)13(14)15/h4-5,13H,2-3,6-10H2,1H3
InChIKeyKJLLLAHISRTNHK-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.72
Rot. Bonds5

About 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one

1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one (PubChem CID 166191537) has the molecular formula C13H20F2N4O and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
PubChem CID166191537
Molecular FormulaC13H20F2N4O
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C13H20F2N4O/c1-2-3-12(20)18-8-6-17(7-9-18)10-11-16-4-5-19(11)13(14)15/h4-5,13H,2-3,6-10H2,1H3
InChIKeyKJLLLAHISRTNHK-UHFFFAOYSA-N
XLogP1.72
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704064
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 112806100
3-cyclopropyl-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 126800766
2-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119867986
(1-aminocyclopentyl)-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119868002
N-[4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine-1-carbonyl]phenyl]acetamide
CID 78832007
4-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 78847721
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-propylpiperidine-4-carboxylic acid
CID 63126953
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 78832010
3-amino-1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119868000
3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propan-1-ol
CID 111544146
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-4-carboxamide
CID 167843932

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one (CID 166191537) is 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one?
The InChIKey is KJLLLAHISRTNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O/c1-2-3-12(20)18-8-6-17(7-9-18)10-11-16-4-5-19(11)13(14)15/h4-5,13H,2-3,6-10H2,1H3.
What are the key properties of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one?
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one has a molecular weight of 286.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 166191537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).