3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine

C15H21F2NOS — CID 171542734

IUPAC3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine
SMILESCOCC1(F)CN(CCCCSc2ccc(F)cc2)C1
InChIInChI=1S/C15H21F2NOS/c1-19-12-15(17)10-18(11-15)8-2-3-9-20-14-6-4-13(16)5-7-14/h4-7H,2-3,8-12H2,1H3
InChIKeyAKURCLPVMXWFSF-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.37
Rot. Bonds8

About 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine

3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine (PubChem CID 171542734) has the molecular formula C15H21F2NOS and a molecular weight of 301.40 g/mol. Its IUPAC name is 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine.

Molecular Properties

Compound Name3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine
PubChem CID171542734
Molecular FormulaC15H21F2NOS
Molecular Weight301.40 g/mol
Exact Mass301.13
IUPAC Name3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine
SMILESCOCC1(F)CN(CCCCSc2ccc(F)cc2)C1
InChIInChI=1S/C15H21F2NOS/c1-19-12-15(17)10-18(11-15)8-2-3-9-20-14-6-4-13(16)5-7-14/h4-7H,2-3,8-12H2,1H3
InChIKeyAKURCLPVMXWFSF-UHFFFAOYSA-N
XLogP3.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine?
The IUPAC name of 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine (CID 171542734) is 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine.
What is the SMILES notation for 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine?
The canonical SMILES for 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine is COCC1(F)CN(CCCCSc2ccc(F)cc2)C1.
What is the InChIKey of 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine?
The InChIKey is AKURCLPVMXWFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NOS/c1-19-12-15(17)10-18(11-15)8-2-3-9-20-14-6-4-13(16)5-7-14/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine?
3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine has a molecular weight of 301.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-(4-fluorophenyl)sulfanylbutyl]-3-(methoxymethyl)azetidine is sourced from PubChem (CID 171542734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).