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

C10H10BrClF2O2S — CID 102828988

IUPAC4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(F)(F)c1cc(Br)c(Cl)s1)C(=O)O
InChIInChI=1S/C10H10BrClF2O2S/c1-9(2,8(15)16)4-10(13,14)6-3-5(11)7(12)17-6/h3H,4H2,1-2H3,(H,15,16)
InChIKeyCSOAHPDETXXMOQ-UHFFFAOYSA-N
MW347.61 g/mol
LogP4.76
Rot. Bonds4

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

4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid (PubChem CID 102828988) has the molecular formula C10H10BrClF2O2S and a molecular weight of 347.61 g/mol. Its IUPAC name is 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
PubChem CID102828988
Molecular FormulaC10H10BrClF2O2S
Molecular Weight347.61 g/mol
Exact Mass345.92
IUPAC Name4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(F)(F)c1cc(Br)c(Cl)s1)C(=O)O
InChIInChI=1S/C10H10BrClF2O2S/c1-9(2,8(15)16)4-10(13,14)6-3-5(11)7(12)17-6/h3H,4H2,1-2H3,(H,15,16)
InChIKeyCSOAHPDETXXMOQ-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

2-[1-[2-(5-Chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
CID 43804881
2-[1-[2-(5-Chlorothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
CID 61071335
2-[1-[2-(5-Bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
CID 61104567
5-(5-Chlorothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933500
5-(5-Bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62934868
5-(5-Bromothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 62942028
5-(5-Chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 62942203
2-[1-[2-(5-Bromothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
CID 63536176
2-[1-[2-(3-Bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
CID 65278742
5-(3-Bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 65278743
2-[1-[2-(3-Bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
CID 65278793
4-(3-Bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid
CID 65278794

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid (CID 102828988) is 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid is CC(C)(CC(F)(F)c1cc(Br)c(Cl)s1)C(=O)O.
What is the InChIKey of 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The InChIKey is CSOAHPDETXXMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF2O2S/c1-9(2,8(15)16)4-10(13,14)6-3-5(11)7(12)17-6/h3H,4H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid has a molecular weight of 347.61 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-chlorothiophen-2-yl)-4,4-difluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 102828988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).