3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine

C14H20FNS — CID 63981873

IUPAC3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine
SMILESCSCCCNC1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C14H20FNS/c1-17-8-2-7-16-14-9-12(10-14)11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3
InChIKeyOPKBAKCWBRUYFX-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.41
Rot. Bonds6

About 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine

3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine (PubChem CID 63981873) has the molecular formula C14H20FNS and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine
PubChem CID63981873
Molecular FormulaC14H20FNS
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC Name3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine
SMILESCSCCCNC1CC(c2ccc(F)cc2)C1
InChIInChI=1S/C14H20FNS/c1-17-8-2-7-16-14-9-12(10-14)11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3
InChIKeyOPKBAKCWBRUYFX-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine?
The IUPAC name of 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine (CID 63981873) is 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine?
The canonical SMILES for 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine is CSCCCNC1CC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine?
The InChIKey is OPKBAKCWBRUYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNS/c1-17-8-2-7-16-14-9-12(10-14)11-3-5-13(15)6-4-11/h3-6,12,14,16H,2,7-10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine?
3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine has a molecular weight of 253.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(3-methylsulfanylpropyl)cyclobutan-1-amine is sourced from PubChem (CID 63981873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).