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

C14H18F3NS — CID 171542452

IUPAC3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine
SMILESFc1ccc(SCCCCN2CC(C(F)F)C2)cc1
InChIInChI=1S/C14H18F3NS/c15-12-3-5-13(6-4-12)19-8-2-1-7-18-9-11(10-18)14(16)17/h3-6,11,14H,1-2,7-10H2
InChIKeyVQLMQXBIEODEOF-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.89
Rot. Bonds7

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

3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine (PubChem CID 171542452) has the molecular formula C14H18F3NS and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine
PubChem CID171542452
Molecular FormulaC14H18F3NS
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine
SMILESFc1ccc(SCCCCN2CC(C(F)F)C2)cc1
InChIInChI=1S/C14H18F3NS/c15-12-3-5-13(6-4-12)19-8-2-1-7-18-9-11(10-18)14(16)17/h3-6,11,14H,1-2,7-10H2
InChIKeyVQLMQXBIEODEOF-UHFFFAOYSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine?
The IUPAC name of 3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine (CID 171542452) is 3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine?
The canonical SMILES for 3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine is Fc1ccc(SCCCCN2CC(C(F)F)C2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine?
The InChIKey is VQLMQXBIEODEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NS/c15-12-3-5-13(6-4-12)19-8-2-1-7-18-9-11(10-18)14(16)17/h3-6,11,14H,1-2,7-10H2.
What are the key properties of 3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine?
3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine has a molecular weight of 289.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-(4-fluorophenyl)sulfanylbutyl]azetidine is sourced from PubChem (CID 171542452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).