3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid

C9H17FN2O2 — CID 105456205

IUPAC3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(CC(F)CC(=O)O)CC1
InChIInChI=1S/C9H17FN2O2/c1-11-2-4-12(5-3-11)7-8(10)6-9(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyNULHJMNLUDFTQK-UHFFFAOYSA-N
MW204.24 g/mol
LogP0.05
Rot. Bonds4

About 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid

3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid (PubChem CID 105456205) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid
PubChem CID105456205
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Name3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid
SMILESCN1CCN(CC(F)CC(=O)O)CC1
InChIInChI=1S/C9H17FN2O2/c1-11-2-4-12(5-3-11)7-8(10)6-9(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyNULHJMNLUDFTQK-UHFFFAOYSA-N
XLogP0.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid?
The IUPAC name of 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid (CID 105456205) is 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid is CN1CCN(CC(F)CC(=O)O)CC1.
What is the InChIKey of 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid?
The InChIKey is NULHJMNLUDFTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O2/c1-11-2-4-12(5-3-11)7-8(10)6-9(13)14/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid?
3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid has a molecular weight of 204.24 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 105456205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).