4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride

C20H27ClFNS — CID 19996188

IUPAC4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
SMILESCC(C)(C)c1ccc(SCCCC(N)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C20H26FNS.ClH/c1-20(2,3)16-8-12-18(13-9-16)23-14-4-5-19(22)15-6-10-17(21)11-7-15;/h6-13,19H,4-5,14,22H2,1-3H3;1H
InChIKeyTZSGJBZTPVXLGV-UHFFFAOYSA-N
MW367.96 g/mol
LogP6.12
Rot. Bonds6

About 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride

4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride (PubChem CID 19996188) has the molecular formula C20H27ClFNS and a molecular weight of 367.96 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
PubChem CID19996188
Molecular FormulaC20H27ClFNS
Molecular Weight367.96 g/mol
Exact Mass367.15
IUPAC Name4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
SMILESCC(C)(C)c1ccc(SCCCC(N)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C20H26FNS.ClH/c1-20(2,3)16-8-12-18(13-9-16)23-14-4-5-19(22)15-6-10-17(21)11-7-15;/h6-13,19H,4-5,14,22H2,1-3H3;1H
InChIKeyTZSGJBZTPVXLGV-UHFFFAOYSA-N
XLogP6.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.96
LogP ≤ 56.12
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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Related Compounds

1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916
4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996202
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024260
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine
CID 10313625
(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225
1-(4-tert-butylphenyl)decan-1-amine
CID 65449130
1-(4-tert-butylphenyl)heptan-1-amine
CID 114752279
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
1-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)ethanamine
CID 64560038
(1R)-1-(4-fluorophenyl)propane-1,3-diamine;hydrochloride
CID 171199114
5-(4-fluorophenyl)sulfanyl-2,2-dimethylpentan-1-amine
CID 65256079

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride (CID 19996188) is 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride is CC(C)(C)c1ccc(SCCCC(N)c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride?
The InChIKey is TZSGJBZTPVXLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNS.ClH/c1-20(2,3)16-8-12-18(13-9-16)23-14-4-5-19(22)15-6-10-17(21)11-7-15;/h6-13,19H,4-5,14,22H2,1-3H3;1H.
What are the key properties of 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride?
4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride has a molecular weight of 367.96 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 19996188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).