3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran

C15H7F5O — CID 51050774

IUPAC3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran
SMILESCc1c(-c2c(F)c(F)c(F)c(F)c2F)oc2ccccc12
InChIInChI=1S/C15H7F5O/c1-6-7-4-2-3-5-8(7)21-15(6)9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,1H3
InChIKeyWMHJMYFIUDKKLL-UHFFFAOYSA-N
MW298.21 g/mol
LogP5.10
Rot. Bonds1

About 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran

3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran (PubChem CID 51050774) has the molecular formula C15H7F5O and a molecular weight of 298.21 g/mol. Its IUPAC name is 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran.

Molecular Properties

Compound Name3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran
PubChem CID51050774
Molecular FormulaC15H7F5O
Molecular Weight298.21 g/mol
Exact Mass298.04
IUPAC Name3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran
SMILESCc1c(-c2c(F)c(F)c(F)c(F)c2F)oc2ccccc12
InChIInChI=1S/C15H7F5O/c1-6-7-4-2-3-5-8(7)21-15(6)9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,1H3
InChIKeyWMHJMYFIUDKKLL-UHFFFAOYSA-N
XLogP5.10
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.21
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran?
The IUPAC name of 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran (CID 51050774) is 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran.
What is the SMILES notation for 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran?
The canonical SMILES for 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran is Cc1c(-c2c(F)c(F)c(F)c(F)c2F)oc2ccccc12.
What is the InChIKey of 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran?
The InChIKey is WMHJMYFIUDKKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F5O/c1-6-7-4-2-3-5-8(7)21-15(6)9-10(16)12(18)14(20)13(19)11(9)17/h2-5H,1H3.
What are the key properties of 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran?
3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran has a molecular weight of 298.21 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1-benzofuran is sourced from PubChem (CID 51050774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).