6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride

C22H31ClFNS — CID 45262874

IUPAC6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride
SMILESCC(C)(C)c1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C22H30FNS.ClH/c1-22(2,3)19-9-13-21(14-10-19)25-15-5-4-6-18(16-24)17-7-11-20(23)12-8-17;/h7-14,18H,4-6,15-16,24H2,1-3H3;1H
InChIKeyGDUWIWFWQWANTN-UHFFFAOYSA-N
MW396.02 g/mol
LogP6.55
Rot. Bonds8

About 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride

6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride (PubChem CID 45262874) has the molecular formula C22H31ClFNS and a molecular weight of 396.02 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride
PubChem CID45262874
Molecular FormulaC22H31ClFNS
Molecular Weight396.02 g/mol
Exact Mass395.18
IUPAC Name6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride
SMILESCC(C)(C)c1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C22H30FNS.ClH/c1-22(2,3)19-9-13-21(14-10-19)25-15-5-4-6-18(16-24)17-7-11-20(23)12-8-17;/h7-14,18H,4-6,15-16,24H2,1-3H3;1H
InChIKeyGDUWIWFWQWANTN-UHFFFAOYSA-N
XLogP6.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.02
LogP ≤ 56.55
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 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride?
The IUPAC name of 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride (CID 45262874) is 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride is CC(C)(C)c1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride?
The InChIKey is GDUWIWFWQWANTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNS.ClH/c1-22(2,3)19-9-13-21(14-10-19)25-15-5-4-6-18(16-24)17-7-11-20(23)12-8-17;/h7-14,18H,4-6,15-16,24H2,1-3H3;1H.
What are the key properties of 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride?
6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride has a molecular weight of 396.02 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfanyl-2-(4-fluorophenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 45262874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).