4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride

C20H35ClFNS — CID 19996202

IUPAC4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
SMILESCCCCCCCCCCSCCCC(N)c1ccc(F)cc1.Cl
InChIInChI=1S/C20H34FNS.ClH/c1-2-3-4-5-6-7-8-9-16-23-17-10-11-20(22)18-12-14-19(21)15-13-18;/h12-15,20H,2-11,16-17,22H2,1H3;1H
InChIKeyLTDGVEAPOTYBHG-UHFFFAOYSA-N
MW376.03 g/mol
LogP6.90
Rot. Bonds14

About 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride

4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride (PubChem CID 19996202) has the molecular formula C20H35ClFNS and a molecular weight of 376.03 g/mol. Its IUPAC name is 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
PubChem CID19996202
Molecular FormulaC20H35ClFNS
Molecular Weight376.03 g/mol
Exact Mass375.22
IUPAC Name4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
SMILESCCCCCCCCCCSCCCC(N)c1ccc(F)cc1.Cl
InChIInChI=1S/C20H34FNS.ClH/c1-2-3-4-5-6-7-8-9-16-23-17-10-11-20(22)18-12-14-19(21)15-13-18;/h12-15,20H,2-11,16-17,22H2,1H3;1H
InChIKeyLTDGVEAPOTYBHG-UHFFFAOYSA-N
XLogP6.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.03
LogP ≤ 56.90
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
3-decylsulfanyl-1-(4-fluorophenyl)propan-1-ol
CID 10471632
1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride
CID 19996168
N'-dodecyl-1-(4-fluorophenyl)propane-1,3-diamine
CID 10088401
4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996188
1-(4-fluorophenyl)-2-propylsulfanylethanamine
CID 65128851
1-(4-methylsulfanylphenyl)pentan-1-amine;hydrochloride
CID 86262911
4-(1-aminooctyl)aniline
CID 137458153
1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
CID 86262840
1-(2,5-difluorophenyl)-2-pentylsulfanylethanamine
CID 107763082
(1R)-1-(4-fluorophenyl)propane-1,3-diamine;hydrochloride
CID 171199114
4-(1-aminododecyl)phenol
CID 174770403

Frequently Asked Questions

What is the IUPAC name of 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride?
The IUPAC name of 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride (CID 19996202) is 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride is CCCCCCCCCCSCCCC(N)c1ccc(F)cc1.Cl.
What is the InChIKey of 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride?
The InChIKey is LTDGVEAPOTYBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FNS.ClH/c1-2-3-4-5-6-7-8-9-16-23-17-10-11-20(22)18-12-14-19(21)15-13-18;/h12-15,20H,2-11,16-17,22H2,1H3;1H.
What are the key properties of 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride?
4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride has a molecular weight of 376.03 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 19996202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).