2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H9BrF3NO2S — CID 79791812

IUPAC2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1ccc(Br)s1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c1-8(7(15)16,9(11,12)13)14-4-5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16)
InChIKeyPZCSNTMCFVQMKK-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.01
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791812) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791812
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NCc1ccc(Br)s1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO2S/c1-8(7(15)16,9(11,12)13)14-4-5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16)
InChIKeyPZCSNTMCFVQMKK-UHFFFAOYSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791812) is 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NCc1ccc(Br)s1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is PZCSNTMCFVQMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c1-8(7(15)16,9(11,12)13)14-4-5-2-3-6(10)17-5/h2-3,14H,4H2,1H3,(H,15,16).
What are the key properties of 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 332.14 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).