3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid

C13H16F2N2O2 — CID 82488130

IUPAC3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H16F2N2O2/c14-11-2-1-10(9-12(11)15)17-7-5-16(6-8-17)4-3-13(18)19/h1-2,9H,3-8H2,(H,18,19)
InChIKeyGIXGJSGJPAVDSH-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.56
Rot. Bonds4

About 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid

3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid (PubChem CID 82488130) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
PubChem CID82488130
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H16F2N2O2/c14-11-2-1-10(9-12(11)15)17-7-5-16(6-8-17)4-3-13(18)19/h1-2,9H,3-8H2,(H,18,19)
InChIKeyGIXGJSGJPAVDSH-UHFFFAOYSA-N
XLogP1.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanoic acid
CID 134069455
3-[4-(4-bromophenyl)piperazin-1-yl]propanoic acid
CID 82124984
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]acetic acid
CID 142405531
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-difluorobenzamide
CID 42273607

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid (CID 82488130) is 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid?
The InChIKey is GIXGJSGJPAVDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-11-2-1-10(9-12(11)15)17-7-5-16(6-8-17)4-3-13(18)19/h1-2,9H,3-8H2,(H,18,19).
What are the key properties of 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid?
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid has a molecular weight of 270.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 82488130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).