1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine

C19H30FNOS — CID 56989766

IUPAC1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine
SMILESCCCCCCCCSCCC=C(NOC)c1ccc(F)cc1
InChIInChI=1S/C19H30FNOS/c1-3-4-5-6-7-8-15-23-16-9-10-19(21-22-2)17-11-13-18(20)14-12-17/h10-14,21H,3-9,15-16H2,1-2H3
InChIKeyIUGCGKGDFZPVJL-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.80
Rot. Bonds13

About 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine

1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine (PubChem CID 56989766) has the molecular formula C19H30FNOS and a molecular weight of 339.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine
PubChem CID56989766
Molecular FormulaC19H30FNOS
Molecular Weight339.52 g/mol
Exact Mass339.20
IUPAC Name1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine
SMILESCCCCCCCCSCCC=C(NOC)c1ccc(F)cc1
InChIInChI=1S/C19H30FNOS/c1-3-4-5-6-7-8-15-23-16-9-10-19(21-22-2)17-11-13-18(20)14-12-17/h10-14,21H,3-9,15-16H2,1-2H3
InChIKeyIUGCGKGDFZPVJL-UHFFFAOYSA-N
XLogP5.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-fluorophenyl)-4-iodo-N-methoxybut-1-en-1-amine
CID 123279958
N-methoxy-1-phenylpent-1-en-1-amine
CID 91144897
1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
CID 107752472
3-decylsulfanyl-1-(4-fluorophenyl)propan-1-ol
CID 10471632
4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996202
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine (CID 56989766) is 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine is CCCCCCCCSCCC=C(NOC)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine?
The InChIKey is IUGCGKGDFZPVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNOS/c1-3-4-5-6-7-8-15-23-16-9-10-19(21-22-2)17-11-13-18(20)14-12-17/h10-14,21H,3-9,15-16H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine?
1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine has a molecular weight of 339.52 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methoxy-4-octylsulfanylbut-1-en-1-amine is sourced from PubChem (CID 56989766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).