2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride

C20H27ClFNS — CID 45262872

IUPAC2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride
SMILESCc1ccc(SCCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C20H26FNS.ClH/c1-16-6-12-20(13-7-16)23-14-4-2-3-5-18(15-22)17-8-10-19(21)11-9-17;/h6-13,18H,2-5,14-15,22H2,1H3;1H
InChIKeyCWWSZIVAEMPSSG-UHFFFAOYSA-N
MW367.96 g/mol
LogP5.95
Rot. Bonds9

About 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride

2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride (PubChem CID 45262872) has the molecular formula C20H27ClFNS and a molecular weight of 367.96 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride
PubChem CID45262872
Molecular FormulaC20H27ClFNS
Molecular Weight367.96 g/mol
Exact Mass367.15
IUPAC Name2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride
SMILESCc1ccc(SCCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C20H26FNS.ClH/c1-16-6-12-20(13-7-16)23-14-4-2-3-5-18(15-22)17-8-10-19(21)11-9-17;/h6-13,18H,2-5,14-15,22H2,1H3;1H
InChIKeyCWWSZIVAEMPSSG-UHFFFAOYSA-N
XLogP5.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.96
LogP ≤ 55.95
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 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride?
The IUPAC name of 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride (CID 45262872) is 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride.
What is the SMILES notation for 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride?
The canonical SMILES for 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride is Cc1ccc(SCCCCCC(CN)c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride?
The InChIKey is CWWSZIVAEMPSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNS.ClH/c1-16-6-12-20(13-7-16)23-14-4-2-3-5-18(15-22)17-8-10-19(21)11-9-17;/h6-13,18H,2-5,14-15,22H2,1H3;1H.
What are the key properties of 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride?
2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride has a molecular weight of 367.96 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride is sourced from PubChem (CID 45262872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).