N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

C16H20FNOS — CID 63808491

IUPACN-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)ccc1SCc1ccco1
InChIInChI=1S/C16H20FNOS/c1-12(2)9-18-10-13-8-14(17)5-6-16(13)20-11-15-4-3-7-19-15/h3-8,12,18H,9-11H2,1-2H3
InChIKeyIBBBNCXLBPIIDY-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.46
Rot. Bonds7

About N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63808491) has the molecular formula C16H20FNOS and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63808491
Molecular FormulaC16H20FNOS
Molecular Weight293.41 g/mol
Exact Mass293.12
IUPAC NameN-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)ccc1SCc1ccco1
InChIInChI=1S/C16H20FNOS/c1-12(2)9-18-10-13-8-14(17)5-6-16(13)20-11-15-4-3-7-19-15/h3-8,12,18H,9-11H2,1-2H3
InChIKeyIBBBNCXLBPIIDY-UHFFFAOYSA-N
XLogP4.46
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (CID 63808491) is N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(F)ccc1SCc1ccco1.
What is the InChIKey of N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is IBBBNCXLBPIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNOS/c1-12(2)9-18-10-13-8-14(17)5-6-16(13)20-11-15-4-3-7-19-15/h3-8,12,18H,9-11H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63808491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).