N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine

C13H16FN3S — CID 106533962

IUPACN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Sc2nccn2C)c1
InChIInChI=1S/C13H16FN3S/c1-3-15-9-10-6-11(14)8-12(7-10)18-13-16-4-5-17(13)2/h4-8,15H,3,9H2,1-2H3
InChIKeyBDTQWBAOHWGSSE-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.82
Rot. Bonds5

About N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine

N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine (PubChem CID 106533962) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
PubChem CID106533962
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC NameN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Sc2nccn2C)c1
InChIInChI=1S/C13H16FN3S/c1-3-15-9-10-6-11(14)8-12(7-10)18-13-16-4-5-17(13)2/h4-8,15H,3,9H2,1-2H3
InChIKeyBDTQWBAOHWGSSE-UHFFFAOYSA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine (CID 106533962) is N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine is CCNCc1cc(F)cc(Sc2nccn2C)c1.
What is the InChIKey of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is BDTQWBAOHWGSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-3-15-9-10-6-11(14)8-12(7-10)18-13-16-4-5-17(13)2/h4-8,15H,3,9H2,1-2H3.
What are the key properties of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine?
N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 265.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 106533962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).