3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid

C15H20F2N2O2 — CID 65421428

IUPAC3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(C(C)(CC(=O)O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H20F2N2O2/c1-15(10-14(20)21,19-7-5-18(2)6-8-19)12-9-11(16)3-4-13(12)17/h3-4,9H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyLCXSSUMIYHIWAY-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.90
Rot. Bonds4

About 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid

3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid (PubChem CID 65421428) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
PubChem CID65421428
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(C(C)(CC(=O)O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H20F2N2O2/c1-15(10-14(20)21,19-7-5-18(2)6-8-19)12-9-11(16)3-4-13(12)17/h3-4,9H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyLCXSSUMIYHIWAY-UHFFFAOYSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527221
4-amino-3-(2,5-difluorophenyl)-3,4-dimethylpentanoic acid
CID 66089778
3-(azepan-1-yl)-3-(2,5-dichlorophenyl)butanoic acid
CID 64527529
3-(2,5-dichlorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64526651
3-(3-chloro-4-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64527170
3-(2,4-dichloro-5-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64528143
2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 61342532
3-(2,5-difluorophenyl)-3-hydroxy-5-methylhexanoic acid
CID 82049628
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
CID 64529090
1-(4-fluorophenyl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-one
CID 19879482
2-(2,5-difluorophenyl)-2-methylbutanoyl chloride
CID 117047827
2-(2,5-difluorophenyl)-2-methylpentanedioic acid
CID 117050123

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid?
The IUPAC name of 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid (CID 65421428) is 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid is CN1CCN(C(C)(CC(=O)O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid?
The InChIKey is LCXSSUMIYHIWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-15(10-14(20)21,19-7-5-18(2)6-8-19)12-9-11(16)3-4-13(12)17/h3-4,9H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid?
3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid has a molecular weight of 298.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-3-(4-methylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 65421428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).