1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran

C11H7BrF6O — CID 89344195

IUPAC1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran
SMILESCc1ccc2c(c1)C(C(F)(F)F)(C(F)(F)F)OC2Br
InChIInChI=1S/C11H7BrF6O/c1-5-2-3-6-7(4-5)9(10(13,14)15,11(16,17)18)19-8(6)12/h2-4,8H,1H3
InChIKeyIMRZVJWXFKSFPD-UHFFFAOYSA-N
MW349.07 g/mol
LogP4.74
Rot. Bonds

About 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran

1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran (PubChem CID 89344195) has the molecular formula C11H7BrF6O and a molecular weight of 349.07 g/mol. Its IUPAC name is 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran.

Molecular Properties

Compound Name1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran
PubChem CID89344195
Molecular FormulaC11H7BrF6O
Molecular Weight349.07 g/mol
Exact Mass347.96
IUPAC Name1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran
SMILESCc1ccc2c(c1)C(C(F)(F)F)(C(F)(F)F)OC2Br
InChIInChI=1S/C11H7BrF6O/c1-5-2-3-6-7(4-5)9(10(13,14)15,11(16,17)18)19-8(6)12/h2-4,8H,1H3
InChIKeyIMRZVJWXFKSFPD-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran?
The IUPAC name of 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran (CID 89344195) is 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran.
What is the SMILES notation for 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran?
The canonical SMILES for 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran is Cc1ccc2c(c1)C(C(F)(F)F)(C(F)(F)F)OC2Br.
What is the InChIKey of 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran?
The InChIKey is IMRZVJWXFKSFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6O/c1-5-2-3-6-7(4-5)9(10(13,14)15,11(16,17)18)19-8(6)12/h2-4,8H,1H3.
What are the key properties of 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran?
1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran has a molecular weight of 349.07 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methyl-3,3-bis(trifluoromethyl)-1H-2-benzofuran is sourced from PubChem (CID 89344195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).