7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid

C12H10ClFO3 — CID 62381222

IUPAC7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1c(C(=O)O)oc2c(Cl)cc(F)cc12
InChIInChI=1S/C12H10ClFO3/c1-5(2)9-7-3-6(14)4-8(13)10(7)17-11(9)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyICUUZCDNGPEMCJ-UHFFFAOYSA-N
MW256.66 g/mol
LogP4.05
Rot. Bonds2

About 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid

7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid (PubChem CID 62381222) has the molecular formula C12H10ClFO3 and a molecular weight of 256.66 g/mol. Its IUPAC name is 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid
PubChem CID62381222
Molecular FormulaC12H10ClFO3
Molecular Weight256.66 g/mol
Exact Mass256.03
IUPAC Name7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid
SMILESCC(C)c1c(C(=O)O)oc2c(Cl)cc(F)cc12
InChIInChI=1S/C12H10ClFO3/c1-5(2)9-7-3-6(14)4-8(13)10(7)17-11(9)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyICUUZCDNGPEMCJ-UHFFFAOYSA-N
XLogP4.05
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid (CID 62381222) is 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid is CC(C)c1c(C(=O)O)oc2c(Cl)cc(F)cc12.
What is the InChIKey of 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
The InChIKey is ICUUZCDNGPEMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFO3/c1-5(2)9-7-3-6(14)4-8(13)10(7)17-11(9)12(15)16/h3-5H,1-2H3,(H,15,16).
What are the key properties of 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid?
7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid has a molecular weight of 256.66 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 62381222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).