5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid

C12H6FNO3 — CID 58985443

IUPAC5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)o2)ccc1F
InChIInChI=1S/C12H6FNO3/c13-9-2-1-7(5-8(9)6-14)10-3-4-11(17-10)12(15)16/h1-5H,(H,15,16)
InChIKeyTUBPTOXMLBSYPZ-UHFFFAOYSA-N
MW231.18 g/mol
LogP2.66
Rot. Bonds2

About 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid

5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid (PubChem CID 58985443) has the molecular formula C12H6FNO3 and a molecular weight of 231.18 g/mol. Its IUPAC name is 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid
PubChem CID58985443
Molecular FormulaC12H6FNO3
Molecular Weight231.18 g/mol
Exact Mass231.03
IUPAC Name5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)o2)ccc1F
InChIInChI=1S/C12H6FNO3/c13-9-2-1-7(5-8(9)6-14)10-3-4-11(17-10)12(15)16/h1-5H,(H,15,16)
InChIKeyTUBPTOXMLBSYPZ-UHFFFAOYSA-N
XLogP2.66
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid (CID 58985443) is 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid is N#Cc1cc(-c2ccc(C(=O)O)o2)ccc1F.
What is the InChIKey of 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid?
The InChIKey is TUBPTOXMLBSYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FNO3/c13-9-2-1-7(5-8(9)6-14)10-3-4-11(17-10)12(15)16/h1-5H,(H,15,16).
What are the key properties of 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid?
5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid has a molecular weight of 231.18 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-fluorophenyl)furan-2-carboxylic acid is sourced from PubChem (CID 58985443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).