4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid

C14H13FO3S — CID 175393527

IUPAC4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
SMILESCc1cc(F)cc(C)c1COc1csc(C(=O)O)c1
InChIInChI=1S/C14H13FO3S/c1-8-3-10(15)4-9(2)12(8)6-18-11-5-13(14(16)17)19-7-11/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyXQJAYWDMPUACLN-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.78
Rot. Bonds4

About 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid

4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 175393527) has the molecular formula C14H13FO3S and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID175393527
Molecular FormulaC14H13FO3S
Molecular Weight280.32 g/mol
Exact Mass280.06
IUPAC Name4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
SMILESCc1cc(F)cc(C)c1COc1csc(C(=O)O)c1
InChIInChI=1S/C14H13FO3S/c1-8-3-10(15)4-9(2)12(8)6-18-11-5-13(14(16)17)19-7-11/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyXQJAYWDMPUACLN-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid (CID 175393527) is 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid is Cc1cc(F)cc(C)c1COc1csc(C(=O)O)c1.
What is the InChIKey of 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is XQJAYWDMPUACLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO3S/c1-8-3-10(15)4-9(2)12(8)6-18-11-5-13(14(16)17)19-7-11/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid?
4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2,6-dimethylphenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 175393527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).