2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride

C21H23ClFNS — CID 45262851

IUPAC2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride
SMILESCl.NCC(CCCSc1ccc2ccccc2c1)c1ccc(F)cc1
InChIInChI=1S/C21H22FNS.ClH/c22-20-10-7-17(8-11-20)19(15-23)6-3-13-24-21-12-9-16-4-1-2-5-18(16)14-21;/h1-2,4-5,7-12,14,19H,3,6,13,15,23H2;1H
InChIKeyQEILDBWPWPIVDF-UHFFFAOYSA-N
MW375.94 g/mol
LogP6.02
Rot. Bonds7

About 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride

2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride (PubChem CID 45262851) has the molecular formula C21H23ClFNS and a molecular weight of 375.94 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride
PubChem CID45262851
Molecular FormulaC21H23ClFNS
Molecular Weight375.94 g/mol
Exact Mass375.12
IUPAC Name2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride
SMILESCl.NCC(CCCSc1ccc2ccccc2c1)c1ccc(F)cc1
InChIInChI=1S/C21H22FNS.ClH/c22-20-10-7-17(8-11-20)19(15-23)6-3-13-24-21-12-9-16-4-1-2-5-18(16)14-21;/h1-2,4-5,7-12,14,19H,3,6,13,15,23H2;1H
InChIKeyQEILDBWPWPIVDF-UHFFFAOYSA-N
XLogP6.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 56.02
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)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride?
The IUPAC name of 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride (CID 45262851) is 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride.
What is the SMILES notation for 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride?
The canonical SMILES for 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride is Cl.NCC(CCCSc1ccc2ccccc2c1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride?
The InChIKey is QEILDBWPWPIVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNS.ClH/c22-20-10-7-17(8-11-20)19(15-23)6-3-13-24-21-12-9-16-4-1-2-5-18(16)14-21;/h1-2,4-5,7-12,14,19H,3,6,13,15,23H2;1H.
What are the key properties of 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride?
2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-naphthalen-2-ylsulfanylpentan-1-amine;hydrochloride is sourced from PubChem (CID 45262851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).