3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid

C15H20F2N2O2 — CID 116789913

IUPAC3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C15H20F2N2O2/c16-15(17,13-4-2-1-3-5-13)12-19-10-8-18(9-11-19)7-6-14(20)21/h1-5H,6-12H2,(H,20,21)
InChIKeyXTCCZJYKBUBXFI-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.87
Rot. Bonds6

About 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid

3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid (PubChem CID 116789913) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid
PubChem CID116789913
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C15H20F2N2O2/c16-15(17,13-4-2-1-3-5-13)12-19-10-8-18(9-11-19)7-6-14(20)21/h1-5H,6-12H2,(H,20,21)
InChIKeyXTCCZJYKBUBXFI-UHFFFAOYSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromoethyl)-4-(2,2-difluoro-2-phenylethyl)piperazine
CID 116790576
1-(2,2-difluoro-2-phenylethyl)piperidine
CID 70652192
1-[1-(2,2-difluoro-2-phenylethyl)piperidin-4-yl]ethanone
CID 116789445
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
3-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 43397416
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile
CID 116789396
3-[4-[2-(N-methylanilino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 134069440
3-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propanoic acid
CID 65055622
3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43522420

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid (CID 116789913) is 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CC(F)(F)c2ccccc2)CC1.
What is the InChIKey of 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid?
The InChIKey is XTCCZJYKBUBXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c16-15(17,13-4-2-1-3-5-13)12-19-10-8-18(9-11-19)7-6-14(20)21/h1-5H,6-12H2,(H,20,21).
What are the key properties of 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid?
3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid has a molecular weight of 298.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 116789913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).