4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid

C12H7BrF2O3 — CID 107100692

IUPAC4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2c(F)c(F)cc(Br)c2c1C1CC1
InChIInChI=1S/C12H7BrF2O3/c13-5-3-6(14)9(15)10-8(5)7(4-1-2-4)11(18-10)12(16)17/h3-4H,1-2H2,(H,16,17)
InChIKeyYMSUYCIFRIIPFS-UHFFFAOYSA-N
MW317.09 g/mol
LogP4.05
Rot. Bonds2

About 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid

4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid (PubChem CID 107100692) has the molecular formula C12H7BrF2O3 and a molecular weight of 317.09 g/mol. Its IUPAC name is 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid
PubChem CID107100692
Molecular FormulaC12H7BrF2O3
Molecular Weight317.09 g/mol
Exact Mass315.95
IUPAC Name4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2c(F)c(F)cc(Br)c2c1C1CC1
InChIInChI=1S/C12H7BrF2O3/c13-5-3-6(14)9(15)10-8(5)7(4-1-2-4)11(18-10)12(16)17/h3-4H,1-2H2,(H,16,17)
InChIKeyYMSUYCIFRIIPFS-UHFFFAOYSA-N
XLogP4.05
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid (CID 107100692) is 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2c(F)c(F)cc(Br)c2c1C1CC1.
What is the InChIKey of 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid?
The InChIKey is YMSUYCIFRIIPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2O3/c13-5-3-6(14)9(15)10-8(5)7(4-1-2-4)11(18-10)12(16)17/h3-4H,1-2H2,(H,16,17).
What are the key properties of 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid?
4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid has a molecular weight of 317.09 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 4-bromo-3-cyclopropyl-6,7-difluoro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 107100692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).