1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

C12H20ClF2N5O — CID 120704064

IUPAC1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(Cc2nccn2C(F)F)CC1.Cl
InChIInChI=1S/C12H19F2N5O.ClH/c1-15-8-11(20)18-6-4-17(5-7-18)9-10-16-2-3-19(10)12(13)14;/h2-3,12,15H,4-9H2,1H3;1H
InChIKeyZFHIWHXOBKCNMQ-UHFFFAOYSA-N
MW323.78 g/mol
LogP0.56
Rot. Bonds5

About 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride

1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (PubChem CID 120704064) has the molecular formula C12H20ClF2N5O and a molecular weight of 323.78 g/mol. Its IUPAC name is 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
PubChem CID120704064
Molecular FormulaC12H20ClF2N5O
Molecular Weight323.78 g/mol
Exact Mass323.13
IUPAC Name1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CCN(Cc2nccn2C(F)F)CC1.Cl
InChIInChI=1S/C12H19F2N5O.ClH/c1-15-8-11(20)18-6-4-17(5-7-18)9-10-16-2-3-19(10)12(13)14;/h2-3,12,15H,4-9H2,1H3;1H
InChIKeyZFHIWHXOBKCNMQ-UHFFFAOYSA-N
XLogP0.56
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride (CID 120704064) is 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CCN(Cc2nccn2C(F)F)CC1.Cl.
What is the InChIKey of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
The InChIKey is ZFHIWHXOBKCNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N5O.ClH/c1-15-8-11(20)18-6-4-17(5-7-18)9-10-16-2-3-19(10)12(13)14;/h2-3,12,15H,4-9H2,1H3;1H.
What are the key properties of 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride?
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride has a molecular weight of 323.78 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 120704064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).