3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate

C33H36Br2F2O4S2 — CID 143670972

IUPAC3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate
SMILESCC.CC(C)(C(=O)O)C(c1cccc(F)c1)c1ccc(Br)s1.COC(=O)C(C)(C)C(c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C16H16BrFO2S.C15H14BrFO2S.C2H6/c1-16(2,15(19)20-3)14(12-7-8-13(17)21-12)10-5-4-6-11(18)9-10;1-15(2,14(18)19)13(11-6-7-12(16)20-11)9-4-3-5-10(17)8-9;1-2/h4-9,14H,1-3H3;3-8,13H,1-2H3,(H,18,19);1-2H3
InChIKeyOGPGKGSZXIPZQK-UHFFFAOYSA-N
MW758.59 g/mol
LogP10.90
Rot. Bonds8

About 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate

3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate (PubChem CID 143670972) has the molecular formula C33H36Br2F2O4S2 and a molecular weight of 758.59 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate
PubChem CID143670972
Molecular FormulaC33H36Br2F2O4S2
Molecular Weight758.59 g/mol
Exact Mass756.04
IUPAC Name3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate
SMILESCC.CC(C)(C(=O)O)C(c1cccc(F)c1)c1ccc(Br)s1.COC(=O)C(C)(C)C(c1cccc(F)c1)c1ccc(Br)s1
InChIInChI=1S/C16H16BrFO2S.C15H14BrFO2S.C2H6/c1-16(2,15(19)20-3)14(12-7-8-13(17)21-12)10-5-4-6-11(18)9-10;1-15(2,14(18)19)13(11-6-7-12(16)20-11)9-4-3-5-10(17)8-9;1-2/h4-9,14H,1-3H3;3-8,13H,1-2H3,(H,18,19);1-2H3
InChIKeyOGPGKGSZXIPZQK-UHFFFAOYSA-N
XLogP10.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.59
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The IUPAC name of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate (CID 143670972) is 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate is CC.CC(C)(C(=O)O)C(c1cccc(F)c1)c1ccc(Br)s1.COC(=O)C(C)(C)C(c1cccc(F)c1)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
The InChIKey is OGPGKGSZXIPZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO2S.C15H14BrFO2S.C2H6/c1-16(2,15(19)20-3)14(12-7-8-13(17)21-12)10-5-4-6-11(18)9-10;1-15(2,14(18)19)13(11-6-7-12(16)20-11)9-4-3-5-10(17)8-9;1-2/h4-9,14H,1-3H3;3-8,13H,1-2H3,(H,18,19);1-2H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate?
3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate has a molecular weight of 758.59 g/mol, XLogP of 10.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid;ethane;methyl 3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 143670972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).