3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid

C13H10ClF3O3 — CID 130281923

IUPAC3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
SMILESCCCc1cc(C(F)(F)F)c2oc(C(=O)O)c(Cl)c2c1
InChIInChI=1S/C13H10ClF3O3/c1-2-3-6-4-7-9(14)11(12(18)19)20-10(7)8(5-6)13(15,16)17/h4-5H,2-3H2,1H3,(H,18,19)
InChIKeyWDCKJCPNYJXYED-UHFFFAOYSA-N
MW306.67 g/mol
LogP4.76
Rot. Bonds3

About 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid

3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 130281923) has the molecular formula C13H10ClF3O3 and a molecular weight of 306.67 g/mol. Its IUPAC name is 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
PubChem CID130281923
Molecular FormulaC13H10ClF3O3
Molecular Weight306.67 g/mol
Exact Mass306.03
IUPAC Name3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
SMILESCCCc1cc(C(F)(F)F)c2oc(C(=O)O)c(Cl)c2c1
InChIInChI=1S/C13H10ClF3O3/c1-2-3-6-4-7-9(14)11(12(18)19)20-10(7)8(5-6)13(15,16)17/h4-5H,2-3H2,1H3,(H,18,19)
InChIKeyWDCKJCPNYJXYED-UHFFFAOYSA-N
XLogP4.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid (CID 130281923) is 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid is CCCc1cc(C(F)(F)F)c2oc(C(=O)O)c(Cl)c2c1.
What is the InChIKey of 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is WDCKJCPNYJXYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3O3/c1-2-3-6-4-7-9(14)11(12(18)19)20-10(7)8(5-6)13(15,16)17/h4-5H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid?
3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 306.67 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propyl-7-(trifluoromethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 130281923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).