5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde

C16H8F4O2 — CID 122476549

IUPAC5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde
SMILESO=Cc1cc2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2o1
InChIInChI=1S/C16H8F4O2/c17-13-5-10(4-12(7-13)16(18,19)20)9-1-2-15-11(3-9)6-14(8-21)22-15/h1-8H
InChIKeySFSWOMGPWURNMG-UHFFFAOYSA-N
MW308.23 g/mol
LogP5.07
Rot. Bonds2

About 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde

5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde (PubChem CID 122476549) has the molecular formula C16H8F4O2 and a molecular weight of 308.23 g/mol. Its IUPAC name is 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde
PubChem CID122476549
Molecular FormulaC16H8F4O2
Molecular Weight308.23 g/mol
Exact Mass308.05
IUPAC Name5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde
SMILESO=Cc1cc2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2o1
InChIInChI=1S/C16H8F4O2/c17-13-5-10(4-12(7-13)16(18,19)20)9-1-2-15-11(3-9)6-14(8-21)22-15/h1-8H
InChIKeySFSWOMGPWURNMG-UHFFFAOYSA-N
XLogP5.07
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.23
LogP ≤ 55.07
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-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde?
The IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde (CID 122476549) is 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde is O=Cc1cc2cc(-c3cc(F)cc(C(F)(F)F)c3)ccc2o1.
What is the InChIKey of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde?
The InChIKey is SFSWOMGPWURNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4O2/c17-13-5-10(4-12(7-13)16(18,19)20)9-1-2-15-11(3-9)6-14(8-21)22-15/h1-8H.
What are the key properties of 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde?
5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde has a molecular weight of 308.23 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 122476549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).