3-butyl-2-fluorooxiran-2-amine

C6H12FNO — CID 163216689

IUPAC3-butyl-2-fluorooxiran-2-amine
SMILESCCCCC1OC1(N)F
InChIInChI=1S/C6H12FNO/c1-2-3-4-5-6(7,8)9-5/h5H,2-4,8H2,1H3
InChIKeyYMZXMPTVIINSPW-UHFFFAOYSA-N
MW133.17 g/mol
LogP1.16
Rot. Bonds3

About 3-butyl-2-fluorooxiran-2-amine

3-butyl-2-fluorooxiran-2-amine (PubChem CID 163216689) has the molecular formula C6H12FNO and a molecular weight of 133.17 g/mol. Its IUPAC name is 3-butyl-2-fluorooxiran-2-amine.

Molecular Properties

Compound Name3-butyl-2-fluorooxiran-2-amine
PubChem CID163216689
Molecular FormulaC6H12FNO
Molecular Weight133.17 g/mol
Exact Mass133.09
IUPAC Name3-butyl-2-fluorooxiran-2-amine
SMILESCCCCC1OC1(N)F
InChIInChI=1S/C6H12FNO/c1-2-3-4-5-6(7,8)9-5/h5H,2-4,8H2,1H3
InChIKeyYMZXMPTVIINSPW-UHFFFAOYSA-N
XLogP1.16
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-2-fluorooxiran-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-fluorooxiran-2-amine?
The IUPAC name of 3-butyl-2-fluorooxiran-2-amine (CID 163216689) is 3-butyl-2-fluorooxiran-2-amine.
What is the SMILES notation for 3-butyl-2-fluorooxiran-2-amine?
The canonical SMILES for 3-butyl-2-fluorooxiran-2-amine is CCCCC1OC1(N)F.
What is the InChIKey of 3-butyl-2-fluorooxiran-2-amine?
The InChIKey is YMZXMPTVIINSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO/c1-2-3-4-5-6(7,8)9-5/h5H,2-4,8H2,1H3.
What are the key properties of 3-butyl-2-fluorooxiran-2-amine?
3-butyl-2-fluorooxiran-2-amine has a molecular weight of 133.17 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-fluorooxiran-2-amine is sourced from PubChem (CID 163216689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).