3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine

C14H18F3NOS — CID 171543371

IUPAC3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine
SMILESFc1ccc(SCCCCN2CC(OC(F)F)C2)cc1
InChIInChI=1S/C14H18F3NOS/c15-11-3-5-13(6-4-11)20-8-2-1-7-18-9-12(10-18)19-14(16)17/h3-6,12,14H,1-2,7-10H2
InChIKeyBHTAPAKMHJKMDB-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.62
Rot. Bonds8

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

3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine (PubChem CID 171543371) has the molecular formula C14H18F3NOS and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine
PubChem CID171543371
Molecular FormulaC14H18F3NOS
Molecular Weight305.36 g/mol
Exact Mass305.11
IUPAC Name3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine
SMILESFc1ccc(SCCCCN2CC(OC(F)F)C2)cc1
InChIInChI=1S/C14H18F3NOS/c15-11-3-5-13(6-4-11)20-8-2-1-7-18-9-12(10-18)19-14(16)17/h3-6,12,14H,1-2,7-10H2
InChIKeyBHTAPAKMHJKMDB-UHFFFAOYSA-N
XLogP3.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.62
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-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine?
The IUPAC name of 3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine (CID 171543371) is 3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine.
What is the SMILES notation for 3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine?
The canonical SMILES for 3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine is Fc1ccc(SCCCCN2CC(OC(F)F)C2)cc1.
What is the InChIKey of 3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine?
The InChIKey is BHTAPAKMHJKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NOS/c15-11-3-5-13(6-4-11)20-8-2-1-7-18-9-12(10-18)19-14(16)17/h3-6,12,14H,1-2,7-10H2.
What are the key properties of 3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine?
3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine has a molecular weight of 305.36 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine is sourced from PubChem (CID 171543371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).