1-fluorobutyl 4-aminobutanoate

C8H16FNO2 — CID 87531176

IUPAC1-fluorobutyl 4-aminobutanoate
SMILESCCCC(F)OC(=O)CCCN
InChIInChI=1S/C8H16FNO2/c1-2-4-7(9)12-8(11)5-3-6-10/h7H,2-6,10H2,1H3
InChIKeyAGLIDIFVFSGSJX-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.36
Rot. Bonds6

About 1-fluorobutyl 4-aminobutanoate

1-fluorobutyl 4-aminobutanoate (PubChem CID 87531176) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is 1-fluorobutyl 4-aminobutanoate.

Molecular Properties

Compound Name1-fluorobutyl 4-aminobutanoate
PubChem CID87531176
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Name1-fluorobutyl 4-aminobutanoate
SMILESCCCC(F)OC(=O)CCCN
InChIInChI=1S/C8H16FNO2/c1-2-4-7(9)12-8(11)5-3-6-10/h7H,2-6,10H2,1H3
InChIKeyAGLIDIFVFSGSJX-UHFFFAOYSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-aminobutanoate?
The IUPAC name of 1-fluorobutyl 4-aminobutanoate (CID 87531176) is 1-fluorobutyl 4-aminobutanoate.
What is the SMILES notation for 1-fluorobutyl 4-aminobutanoate?
The canonical SMILES for 1-fluorobutyl 4-aminobutanoate is CCCC(F)OC(=O)CCCN.
What is the InChIKey of 1-fluorobutyl 4-aminobutanoate?
The InChIKey is AGLIDIFVFSGSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-2-4-7(9)12-8(11)5-3-6-10/h7H,2-6,10H2,1H3.
What are the key properties of 1-fluorobutyl 4-aminobutanoate?
1-fluorobutyl 4-aminobutanoate has a molecular weight of 177.22 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 4-aminobutanoate is sourced from PubChem (CID 87531176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).