(3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid

C15H14BrFO2S — CID 59138645

IUPAC(3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H](c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C15H14BrFO2S/c1-15(2,14(18)19)13(11-6-7-12(16)20-11)9-4-3-5-10(17)8-9/h3-8,13H,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyAZEKXEDGLNSYJB-CYBMUJFWSA-N
MW357.24 g/mol
LogP4.89
Rot. Bonds4

About (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid

(3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid (PubChem CID 59138645) has the molecular formula C15H14BrFO2S and a molecular weight of 357.24 g/mol. Its IUPAC name is (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid
PubChem CID59138645
Molecular FormulaC15H14BrFO2S
Molecular Weight357.24 g/mol
Exact Mass355.99
IUPAC Name(3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)[C@H](c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C15H14BrFO2S/c1-15(2,14(18)19)13(11-6-7-12(16)20-11)9-4-3-5-10(17)8-9/h3-8,13H,1-2H3,(H,18,19)/t13-/m1/s1
InChIKeyAZEKXEDGLNSYJB-CYBMUJFWSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid (CID 59138645) is (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)[C@H](c1cccc(F)c1)c1ccc(Br)s1.
What is the InChIKey of (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is AZEKXEDGLNSYJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14BrFO2S/c1-15(2,14(18)19)13(11-6-7-12(16)20-11)9-4-3-5-10(17)8-9/h3-8,13H,1-2H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid?
(3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 357.24 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59138645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).