3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid

C14H12BrFO2S — CID 59138566

IUPAC3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C14H12BrFO2S/c1-8(14(17)18)13(11-5-6-12(15)19-11)9-3-2-4-10(16)7-9/h2-8,13H,1H3,(H,17,18)
InChIKeyQMKMLPDJMHKPJK-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.50
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid

3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid (PubChem CID 59138566) has the molecular formula C14H12BrFO2S and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
PubChem CID59138566
Molecular FormulaC14H12BrFO2S
Molecular Weight343.22 g/mol
Exact Mass341.97
IUPAC Name3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C14H12BrFO2S/c1-8(14(17)18)13(11-5-6-12(15)19-11)9-3-2-4-10(16)7-9/h2-8,13H,1H3,(H,17,18)
InChIKeyQMKMLPDJMHKPJK-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid (CID 59138566) is 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid is CC(C(=O)O)C(c1cccc(F)c1)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is QMKMLPDJMHKPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFO2S/c1-8(14(17)18)13(11-5-6-12(15)19-11)9-3-2-4-10(16)7-9/h2-8,13H,1H3,(H,17,18).
What are the key properties of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid?
3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 343.22 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 59138566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).