6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid

C12H16F2O2S — CID 43447024

IUPAC6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid
SMILESCCc1ccc(C(F)(F)CCCCC(=O)O)s1
InChIInChI=1S/C12H16F2O2S/c1-2-9-6-7-10(17-9)12(13,14)8-4-3-5-11(15)16/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyKXFBHUYZWIAGPC-UHFFFAOYSA-N
MW262.32 g/mol
LogP4.05
Rot. Bonds7

About 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid

6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid (PubChem CID 43447024) has the molecular formula C12H16F2O2S and a molecular weight of 262.32 g/mol. Its IUPAC name is 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid.

Molecular Properties

Compound Name6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid
PubChem CID43447024
Molecular FormulaC12H16F2O2S
Molecular Weight262.32 g/mol
Exact Mass262.08
IUPAC Name6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid
SMILESCCc1ccc(C(F)(F)CCCCC(=O)O)s1
InChIInChI=1S/C12H16F2O2S/c1-2-9-6-7-10(17-9)12(13,14)8-4-3-5-11(15)16/h6-7H,2-5,8H2,1H3,(H,15,16)
InChIKeyKXFBHUYZWIAGPC-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6,6-difluoro-6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66258604
6-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43170039
5-(4-ethoxyphenyl)-5,5-difluoropentanoic acid
CID 28931296
8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
CID 4270643
6,6,6-triaminohexanoic acid
CID 131720979
4-[(5-ethylthiophen-2-yl)methylsulfamoyl]butanoic acid
CID 106003812
6,6-difluoro-6-(2,4,5-trifluorophenyl)hexanoic acid
CID 103303093
(1S,2R)-1,2-bis(5-ethylthiophen-2-yl)-1,2-diphenylethane-1,2-diol
CID 10694148
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
CID 106005533
hexanoic acid;1,4-xylene
CID 23205671
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462

Frequently Asked Questions

What is the IUPAC name of 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid?
The IUPAC name of 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid (CID 43447024) is 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid.
What is the SMILES notation for 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid?
The canonical SMILES for 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid is CCc1ccc(C(F)(F)CCCCC(=O)O)s1.
What is the InChIKey of 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid?
The InChIKey is KXFBHUYZWIAGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2S/c1-2-9-6-7-10(17-9)12(13,14)8-4-3-5-11(15)16/h6-7H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid?
6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid has a molecular weight of 262.32 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethylthiophen-2-yl)-6,6-difluorohexanoic acid is sourced from PubChem (CID 43447024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).