N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine

C9H19FN2 — CID 54444836

IUPACN-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1CNC(F)C1
InChIInChI=1S/C9H19FN2/c1-2-3-4-11-6-8-5-9(10)12-7-8/h8-9,11-12H,2-7H2,1H3
InChIKeyRZOKJILDUBOIQT-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.28
Rot. Bonds5

About N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine

N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine (PubChem CID 54444836) has the molecular formula C9H19FN2 and a molecular weight of 174.26 g/mol. Its IUPAC name is N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine
PubChem CID54444836
Molecular FormulaC9H19FN2
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC NameN-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1CNC(F)C1
InChIInChI=1S/C9H19FN2/c1-2-3-4-11-6-8-5-9(10)12-7-8/h8-9,11-12H,2-7H2,1H3
InChIKeyRZOKJILDUBOIQT-UHFFFAOYSA-N
XLogP1.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine?
The IUPAC name of N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine (CID 54444836) is N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine is CCCCNCC1CNC(F)C1.
What is the InChIKey of N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine?
The InChIKey is RZOKJILDUBOIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2/c1-2-3-4-11-6-8-5-9(10)12-7-8/h8-9,11-12H,2-7H2,1H3.
What are the key properties of N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine?
N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine has a molecular weight of 174.26 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoropyrrolidin-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 54444836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).