2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H7BrF3NO3S — CID 79796326

IUPAC2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1csc(Br)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3S/c1-8(7(16)17,9(11,12)13)14-6(15)4-2-5(10)18-3-4/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyFJGFMHFZPNSWBZ-UHFFFAOYSA-N
MW346.12 g/mol
LogP2.65
Rot. Bonds3

About 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79796326) has the molecular formula C9H7BrF3NO3S and a molecular weight of 346.12 g/mol. Its IUPAC name is 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79796326
Molecular FormulaC9H7BrF3NO3S
Molecular Weight346.12 g/mol
Exact Mass344.93
IUPAC Name2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1csc(Br)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO3S/c1-8(7(16)17,9(11,12)13)14-6(15)4-2-5(10)18-3-4/h2-3H,1H3,(H,14,15)(H,16,17)
InChIKeyFJGFMHFZPNSWBZ-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79796326) is 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1csc(Br)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is FJGFMHFZPNSWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3S/c1-8(7(16)17,9(11,12)13)14-6(15)4-2-5(10)18-3-4/h2-3H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 346.12 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophene-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79796326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).