3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine

C14H22FNO2 — CID 134570330

IUPAC3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine
SMILESC=C(/C=C/C(=C)OCCN1CCC(C)(F)C1)OC
InChIInChI=1S/C14H22FNO2/c1-12(17-4)5-6-13(2)18-10-9-16-8-7-14(3,15)11-16/h5-6H,1-2,7-11H2,3-4H3/b6-5+
InChIKeyGEFCFCCHVZOHFO-AATRIKPKSA-N
MW255.33 g/mol
LogP2.67
Rot. Bonds7

About 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine

3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine (PubChem CID 134570330) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine
PubChem CID134570330
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine
SMILESC=C(/C=C/C(=C)OCCN1CCC(C)(F)C1)OC
InChIInChI=1S/C14H22FNO2/c1-12(17-4)5-6-13(2)18-10-9-16-8-7-14(3,15)11-16/h5-6H,1-2,7-11H2,3-4H3/b6-5+
InChIKeyGEFCFCCHVZOHFO-AATRIKPKSA-N
XLogP2.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine?
The IUPAC name of 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine (CID 134570330) is 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine.
What is the SMILES notation for 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine?
The canonical SMILES for 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine is C=C(/C=C/C(=C)OCCN1CCC(C)(F)C1)OC.
What is the InChIKey of 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine?
The InChIKey is GEFCFCCHVZOHFO-AATRIKPKSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-12(17-4)5-6-13(2)18-10-9-16-8-7-14(3,15)11-16/h5-6H,1-2,7-11H2,3-4H3/b6-5+.
What are the key properties of 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine?
3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine has a molecular weight of 255.33 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-[(3E)-5-methoxyhexa-1,3,5-trien-2-yl]oxyethyl]-3-methylpyrrolidine is sourced from PubChem (CID 134570330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).