5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde

C13H11F3O2 — CID 130283084

IUPAC5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde
SMILESCC(C)c1cc(C(F)(F)F)c2oc(C=O)cc2c1
InChIInChI=1S/C13H11F3O2/c1-7(2)8-3-9-4-10(6-17)18-12(9)11(5-8)13(14,15)16/h3-7H,1-2H3
InChIKeyXPSVHDNAYXJPSC-UHFFFAOYSA-N
MW256.22 g/mol
LogP4.39
Rot. Bonds2

About 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde

5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde (PubChem CID 130283084) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde
PubChem CID130283084
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde
SMILESCC(C)c1cc(C(F)(F)F)c2oc(C=O)cc2c1
InChIInChI=1S/C13H11F3O2/c1-7(2)8-3-9-4-10(6-17)18-12(9)11(5-8)13(14,15)16/h3-7H,1-2H3
InChIKeyXPSVHDNAYXJPSC-UHFFFAOYSA-N
XLogP4.39
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde?
The IUPAC name of 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde (CID 130283084) is 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde is CC(C)c1cc(C(F)(F)F)c2oc(C=O)cc2c1.
What is the InChIKey of 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde?
The InChIKey is XPSVHDNAYXJPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2/c1-7(2)8-3-9-4-10(6-17)18-12(9)11(5-8)13(14,15)16/h3-7H,1-2H3.
What are the key properties of 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde?
5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde has a molecular weight of 256.22 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-7-(trifluoromethyl)-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 130283084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).