4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine

C12H18FNS2 — CID 123862876

IUPAC4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine
SMILESCC(SS)c1cccc(CCCCN)c1F
InChIInChI=1S/C12H18FNS2/c1-9(16-15)11-7-4-6-10(12(11)13)5-2-3-8-14/h4,6-7,9,15H,2-3,5,8,14H2,1H3
InChIKeyMRUFIIWIYGOWBG-UHFFFAOYSA-N
MW259.42 g/mol
LogP3.75
Rot. Bonds6

About 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine

4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine (PubChem CID 123862876) has the molecular formula C12H18FNS2 and a molecular weight of 259.42 g/mol. Its IUPAC name is 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine
PubChem CID123862876
Molecular FormulaC12H18FNS2
Molecular Weight259.42 g/mol
Exact Mass259.09
IUPAC Name4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine
SMILESCC(SS)c1cccc(CCCCN)c1F
InChIInChI=1S/C12H18FNS2/c1-9(16-15)11-7-4-6-10(12(11)13)5-2-3-8-14/h4,6-7,9,15H,2-3,5,8,14H2,1H3
InChIKeyMRUFIIWIYGOWBG-UHFFFAOYSA-N
XLogP3.75
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine?
The IUPAC name of 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine (CID 123862876) is 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine.
What is the SMILES notation for 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine?
The canonical SMILES for 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine is CC(SS)c1cccc(CCCCN)c1F.
What is the InChIKey of 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine?
The InChIKey is MRUFIIWIYGOWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS2/c1-9(16-15)11-7-4-6-10(12(11)13)5-2-3-8-14/h4,6-7,9,15H,2-3,5,8,14H2,1H3.
What are the key properties of 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine?
4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine has a molecular weight of 259.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(disulfanyl)ethyl]-2-fluorophenyl]butan-1-amine is sourced from PubChem (CID 123862876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).