3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine

C17H30FNO — CID 164916464

IUPAC3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine
SMILESC=C(/C=C/F)CCCCCCCCCCC1(N)COC1
InChIInChI=1S/C17H30FNO/c1-16(11-13-18)10-8-6-4-2-3-5-7-9-12-17(19)14-20-15-17/h11,13H,1-10,12,14-15,19H2/b13-11+
InChIKeyHBFKPUMUOKOQGY-ACCUITESSA-N
MW283.43 g/mol
LogP4.65
Rot. Bonds12

About 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine

3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine (PubChem CID 164916464) has the molecular formula C17H30FNO and a molecular weight of 283.43 g/mol. Its IUPAC name is 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine
PubChem CID164916464
Molecular FormulaC17H30FNO
Molecular Weight283.43 g/mol
Exact Mass283.23
IUPAC Name3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine
SMILESC=C(/C=C/F)CCCCCCCCCCC1(N)COC1
InChIInChI=1S/C17H30FNO/c1-16(11-13-18)10-8-6-4-2-3-5-7-9-12-17(19)14-20-15-17/h11,13H,1-10,12,14-15,19H2/b13-11+
InChIKeyHBFKPUMUOKOQGY-ACCUITESSA-N
XLogP4.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[13-(Difluoromethyl)tetradec-13-enyl]oxetan-3-amine
CID 164916174
3-(14-Fluoro-12-methylidenepentadecyl)oxetan-3-amine
CID 164916280

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine?
The IUPAC name of 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine (CID 164916464) is 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine.
What is the SMILES notation for 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine?
The canonical SMILES for 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine is C=C(/C=C/F)CCCCCCCCCCC1(N)COC1.
What is the InChIKey of 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine?
The InChIKey is HBFKPUMUOKOQGY-ACCUITESSA-N. The full InChI is InChI=1S/C17H30FNO/c1-16(11-13-18)10-8-6-4-2-3-5-7-9-12-17(19)14-20-15-17/h11,13H,1-10,12,14-15,19H2/b13-11+.
What are the key properties of 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine?
3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine has a molecular weight of 283.43 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine is sourced from PubChem (CID 164916464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).