3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid

C14H8F3NO3 — CID 130281775

IUPAC3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
SMILESN#Cc1c(C(=O)O)oc2c(C(F)(F)F)cc(C3CC3)cc12
InChIInChI=1S/C14H8F3NO3/c15-14(16,17)10-4-7(6-1-2-6)3-8-9(5-18)12(13(19)20)21-11(8)10/h3-4,6H,1-2H2,(H,19,20)
InChIKeyOOSRLMCTUYUNLB-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.90
Rot. Bonds2

About 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid

3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 130281775) has the molecular formula C14H8F3NO3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
PubChem CID130281775
Molecular FormulaC14H8F3NO3
Molecular Weight295.22 g/mol
Exact Mass295.05
IUPAC Name3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
SMILESN#Cc1c(C(=O)O)oc2c(C(F)(F)F)cc(C3CC3)cc12
InChIInChI=1S/C14H8F3NO3/c15-14(16,17)10-4-7(6-1-2-6)3-8-9(5-18)12(13(19)20)21-11(8)10/h3-4,6H,1-2H2,(H,19,20)
InChIKeyOOSRLMCTUYUNLB-UHFFFAOYSA-N
XLogP3.90
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid (CID 130281775) is 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid is N#Cc1c(C(=O)O)oc2c(C(F)(F)F)cc(C3CC3)cc12.
What is the InChIKey of 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is OOSRLMCTUYUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3/c15-14(16,17)10-4-7(6-1-2-6)3-8-9(5-18)12(13(19)20)21-11(8)10/h3-4,6H,1-2H2,(H,19,20).
What are the key properties of 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid?
3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 295.22 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-cyclopropyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 130281775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).