5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid

C10H10BrClF2O2S — CID 102828994

IUPAC5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
SMILESCC(CC(=O)O)CC(F)(F)c1cc(Br)c(Cl)s1
InChIInChI=1S/C10H10BrClF2O2S/c1-5(2-8(15)16)4-10(13,14)7-3-6(11)9(12)17-7/h3,5H,2,4H2,1H3,(H,15,16)
InChIKeyYGKGUQAFNJIBEU-UHFFFAOYSA-N
MW347.61 g/mol
LogP4.76
Rot. Bonds5

About 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid

5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid (PubChem CID 102828994) has the molecular formula C10H10BrClF2O2S and a molecular weight of 347.61 g/mol. Its IUPAC name is 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
PubChem CID102828994
Molecular FormulaC10H10BrClF2O2S
Molecular Weight347.61 g/mol
Exact Mass345.92
IUPAC Name5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
SMILESCC(CC(=O)O)CC(F)(F)c1cc(Br)c(Cl)s1
InChIInChI=1S/C10H10BrClF2O2S/c1-5(2-8(15)16)4-10(13,14)7-3-6(11)9(12)17-7/h3,5H,2,4H2,1H3,(H,15,16)
InChIKeyYGKGUQAFNJIBEU-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 102764325
4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 102828988
5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
CID 102828955
5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942566
3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid
CID 102844851
5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid
CID 66258407
5-(2,5-dichlorothiophen-3-yl)-3-methylpentanoic acid
CID 62932967
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid
CID 102844923
5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942204
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011
3-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 102838807
(2S)-2-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoic acid
CID 102841274

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid?
The IUPAC name of 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid (CID 102828994) is 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid.
What is the SMILES notation for 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid?
The canonical SMILES for 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid is CC(CC(=O)O)CC(F)(F)c1cc(Br)c(Cl)s1.
What is the InChIKey of 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid?
The InChIKey is YGKGUQAFNJIBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF2O2S/c1-5(2-8(15)16)4-10(13,14)7-3-6(11)9(12)17-7/h3,5H,2,4H2,1H3,(H,15,16).
What are the key properties of 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid?
5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid has a molecular weight of 347.61 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid is sourced from PubChem (CID 102828994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).