5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid

C16H14FNO3S — CID 11616711

IUPAC5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid
SMILESCC(C)COc1ccc(-c2cc(F)c(C(=O)O)s2)cc1C#N
InChIInChI=1S/C16H14FNO3S/c1-9(2)8-21-13-4-3-10(5-11(13)7-18)14-6-12(17)15(22-14)16(19)20/h3-6,9H,8H2,1-2H3,(H,19,20)
InChIKeyVIFYOULADDCDJO-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.16
Rot. Bonds5

About 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid

5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 11616711) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid
PubChem CID11616711
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid
SMILESCC(C)COc1ccc(-c2cc(F)c(C(=O)O)s2)cc1C#N
InChIInChI=1S/C16H14FNO3S/c1-9(2)8-21-13-4-3-10(5-11(13)7-18)14-6-12(17)15(22-14)16(19)20/h3-6,9H,8H2,1-2H3,(H,19,20)
InChIKeyVIFYOULADDCDJO-UHFFFAOYSA-N
XLogP4.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid (CID 11616711) is 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid is CC(C)COc1ccc(-c2cc(F)c(C(=O)O)s2)cc1C#N.
What is the InChIKey of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is VIFYOULADDCDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c1-9(2)8-21-13-4-3-10(5-11(13)7-18)14-6-12(17)15(22-14)16(19)20/h3-6,9H,8H2,1-2H3,(H,19,20).
What are the key properties of 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid?
5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyano-4-(2-methylpropoxy)phenyl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 11616711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).