3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid

C10H11BrF3NO2S — CID 55148248

IUPAC3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCN(Cc1csc(Br)c1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H11BrF3NO2S/c1-15(4-6-2-8(11)18-5-6)7(3-9(16)17)10(12,13)14/h2,5,7H,3-4H2,1H3,(H,16,17)
InChIKeyFLLATMMCWLWOJI-UHFFFAOYSA-N
MW346.17 g/mol
LogP3.35
Rot. Bonds5

About 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid

3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid (PubChem CID 55148248) has the molecular formula C10H11BrF3NO2S and a molecular weight of 346.17 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
PubChem CID55148248
Molecular FormulaC10H11BrF3NO2S
Molecular Weight346.17 g/mol
Exact Mass344.96
IUPAC Name3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCN(Cc1csc(Br)c1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H11BrF3NO2S/c1-15(4-6-2-8(11)18-5-6)7(3-9(16)17)10(12,13)14/h2,5,7H,3-4H2,1H3,(H,16,17)
InChIKeyFLLATMMCWLWOJI-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid (CID 55148248) is 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid is CN(Cc1csc(Br)c1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
The InChIKey is FLLATMMCWLWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2S/c1-15(4-6-2-8(11)18-5-6)7(3-9(16)17)10(12,13)14/h2,5,7H,3-4H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid?
3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid has a molecular weight of 346.17 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55148248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).