3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid

C12H18F2N4O2 — CID 43522364

IUPAC3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C12H18F2N4O2/c13-12(14)18-4-2-15-10(18)9-17-7-5-16(6-8-17)3-1-11(19)20/h2,4,12H,1,3,5-9H2,(H,19,20)
InChIKeyRKVZBVUNSSJLAX-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.87
Rot. Bonds6

About 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid

3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 43522364) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID43522364
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C12H18F2N4O2/c13-12(14)18-4-2-15-10(18)9-17-7-5-16(6-8-17)3-1-11(19)20/h2,4,12H,1,3,5-9H2,(H,19,20)
InChIKeyRKVZBVUNSSJLAX-UHFFFAOYSA-N
XLogP0.87
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid hydrochloride
CID 9549448
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CID 747640
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581
2-(1-methyl-1H-imidazol-2-yl)acetic acid hydrochloride
CID 23043580
2-(1-methyl-1H-imidazol-2-yl)propanoic acid
CID 44177199
3-(2-methyl-1H-imidazol-1-yl)propanoic acid hydrochloride
CID 6602998
1-Butyl-3-ethylimidazolium-trifluoroacetate
CID 87942848
1-Propyl-3-methylimidazolium trifluoroacetate
CID 156905614
2-Methyl-3-(2-methyl-imidazol-1-yl)-propionic acid
CID 3154657

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid (CID 43522364) is 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is RKVZBVUNSSJLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c13-12(14)18-4-2-15-10(18)9-17-7-5-16(6-8-17)3-1-11(19)20/h2,4,12H,1,3,5-9H2,(H,19,20).
What are the key properties of 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).