1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone

C15H15BrFNO2S — CID 62035798

IUPAC1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN(C)Cc2csc(Br)c2)c1O
InChIInChI=1S/C15H15BrFNO2S/c1-9(19)13-5-12(17)4-11(15(13)20)7-18(2)6-10-3-14(16)21-8-10/h3-5,8,20H,6-7H2,1-2H3
InChIKeyMKHDZDZJXSHVMD-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.19
Rot. Bonds5

About 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone

1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone (PubChem CID 62035798) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
PubChem CID62035798
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC Name1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN(C)Cc2csc(Br)c2)c1O
InChIInChI=1S/C15H15BrFNO2S/c1-9(19)13-5-12(17)4-11(15(13)20)7-18(2)6-10-3-14(16)21-8-10/h3-5,8,20H,6-7H2,1-2H3
InChIKeyMKHDZDZJXSHVMD-UHFFFAOYSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone (CID 62035798) is 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone is CC(=O)c1cc(F)cc(CN(C)Cc2csc(Br)c2)c1O.
What is the InChIKey of 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
The InChIKey is MKHDZDZJXSHVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-9(19)13-5-12(17)4-11(15(13)20)7-18(2)6-10-3-14(16)21-8-10/h3-5,8,20H,6-7H2,1-2H3.
What are the key properties of 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone?
1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone has a molecular weight of 372.26 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 62035798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).