1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine

C15H18FNOS — CID 55020022

IUPAC1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine
SMILESCCC(N)C(SCc1ccco1)c1cccc(F)c1
InChIInChI=1S/C15H18FNOS/c1-2-14(17)15(11-5-3-6-12(16)9-11)19-10-13-7-4-8-18-13/h3-9,14-15H,2,10,17H2,1H3
InChIKeyZZLXFYBTKKFCJL-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.13
Rot. Bonds6

About 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine

1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine (PubChem CID 55020022) has the molecular formula C15H18FNOS and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine
PubChem CID55020022
Molecular FormulaC15H18FNOS
Molecular Weight279.38 g/mol
Exact Mass279.11
IUPAC Name1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine
SMILESCCC(N)C(SCc1ccco1)c1cccc(F)c1
InChIInChI=1S/C15H18FNOS/c1-2-14(17)15(11-5-3-6-12(16)9-11)19-10-13-7-4-8-18-13/h3-9,14-15H,2,10,17H2,1H3
InChIKeyZZLXFYBTKKFCJL-UHFFFAOYSA-N
XLogP4.13
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine?
The IUPAC name of 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine (CID 55020022) is 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine is CCC(N)C(SCc1ccco1)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine?
The InChIKey is ZZLXFYBTKKFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNOS/c1-2-14(17)15(11-5-3-6-12(16)9-11)19-10-13-7-4-8-18-13/h3-9,14-15H,2,10,17H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine?
1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine has a molecular weight of 279.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-1-(furan-2-ylmethylsulfanyl)butan-2-amine is sourced from PubChem (CID 55020022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).