3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine

C18H33F2NO — CID 164916174

IUPAC3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine
SMILESC=C(CCCCCCCCCCCCC1(N)COC1)C(F)F
InChIInChI=1S/C18H33F2NO/c1-16(17(19)20)12-10-8-6-4-2-3-5-7-9-11-13-18(21)14-22-15-18/h17H,1-15,21H2
InChIKeyZXGMWBZLYXVHQP-UHFFFAOYSA-N
MW317.46 g/mol
LogP5.22
Rot. Bonds14

About 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine

3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine (PubChem CID 164916174) has the molecular formula C18H33F2NO and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine
PubChem CID164916174
Molecular FormulaC18H33F2NO
Molecular Weight317.46 g/mol
Exact Mass317.25
IUPAC Name3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine
SMILESC=C(CCCCCCCCCCCCC1(N)COC1)C(F)F
InChIInChI=1S/C18H33F2NO/c1-16(17(19)20)12-10-8-6-4-2-3-5-7-9-11-13-18(21)14-22-15-18/h17H,1-15,21H2
InChIKeyZXGMWBZLYXVHQP-UHFFFAOYSA-N
XLogP5.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(14-Fluoro-12-methylidenepentadecyl)oxetan-3-amine
CID 164916280
3-[(E)-13-fluoro-11-methylidenetridec-12-enyl]oxetan-3-amine
CID 164916464

Frequently Asked Questions

What is the IUPAC name of 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine?
The IUPAC name of 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine (CID 164916174) is 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine.
What is the SMILES notation for 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine?
The canonical SMILES for 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine is C=C(CCCCCCCCCCCCC1(N)COC1)C(F)F.
What is the InChIKey of 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine?
The InChIKey is ZXGMWBZLYXVHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2NO/c1-16(17(19)20)12-10-8-6-4-2-3-5-7-9-11-13-18(21)14-22-15-18/h17H,1-15,21H2.
What are the key properties of 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine?
3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine has a molecular weight of 317.46 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-(difluoromethyl)tetradec-13-enyl]oxetan-3-amine is sourced from PubChem (CID 164916174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).