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

C14H18F2N2O2 — CID 65053964

IUPAC3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H18F2N2O2/c15-12-2-1-11(9-13(12)16)10-18-7-5-17(6-8-18)4-3-14(19)20/h1-2,9H,3-8,10H2,(H,19,20)
InChIKeyOUAMPLQHRRVHDN-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.56
Rot. Bonds5

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

3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 65053964) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID65053964
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H18F2N2O2/c15-12-2-1-11(9-13(12)16)10-18-7-5-17(6-8-18)4-3-14(19)20/h1-2,9H,3-8,10H2,(H,19,20)
InChIKeyOUAMPLQHRRVHDN-UHFFFAOYSA-N
XLogP1.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 154739595
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
3-cyclopentyl-1-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 78857174
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 102877392
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid (CID 65053964) is 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is OUAMPLQHRRVHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c15-12-2-1-11(9-13(12)16)10-18-7-5-17(6-8-18)4-3-14(19)20/h1-2,9H,3-8,10H2,(H,19,20).
What are the key properties of 3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.56, 5 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)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65053964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).