4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran

C17H13F3O2 — CID 117184696

IUPAC4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
SMILESCc1cccc2oc(COc3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C17H13F3O2/c1-11-5-4-8-15-13(11)9-12(22-15)10-21-16-7-3-2-6-14(16)17(18,19)20/h2-9H,10H2,1H3
InChIKeyKNDAYBWQKVLVOF-UHFFFAOYSA-N
MW306.28 g/mol
LogP5.34
Rot. Bonds3

About 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran

4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran (PubChem CID 117184696) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran.

Molecular Properties

Compound Name4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
PubChem CID117184696
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
SMILESCc1cccc2oc(COc3ccccc3C(F)(F)F)cc12
InChIInChI=1S/C17H13F3O2/c1-11-5-4-8-15-13(11)9-12(22-15)10-21-16-7-3-2-6-14(16)17(18,19)20/h2-9H,10H2,1H3
InChIKeyKNDAYBWQKVLVOF-UHFFFAOYSA-N
XLogP5.34
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran?
The IUPAC name of 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran (CID 117184696) is 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran.
What is the SMILES notation for 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran?
The canonical SMILES for 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran is Cc1cccc2oc(COc3ccccc3C(F)(F)F)cc12.
What is the InChIKey of 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran?
The InChIKey is KNDAYBWQKVLVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-11-5-4-8-15-13(11)9-12(22-15)10-21-16-7-3-2-6-14(16)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran?
4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran has a molecular weight of 306.28 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran is sourced from PubChem (CID 117184696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).