3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde

C17H15FO2 — CID 107293944

IUPAC3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde
SMILESCC1(C)COc2ccc(-c3cc(C=O)ccc3F)cc21
InChIInChI=1S/C17H15FO2/c1-17(2)10-20-16-6-4-12(8-14(16)17)13-7-11(9-19)3-5-15(13)18/h3-9H,10H2,1-2H3
InChIKeyFVIFOZBJUBOTTN-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.98
Rot. Bonds2

About 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde

3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde (PubChem CID 107293944) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde
PubChem CID107293944
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde
SMILESCC1(C)COc2ccc(-c3cc(C=O)ccc3F)cc21
InChIInChI=1S/C17H15FO2/c1-17(2)10-20-16-6-4-12(8-14(16)17)13-7-11(9-19)3-5-15(13)18/h3-9H,10H2,1-2H3
InChIKeyFVIFOZBJUBOTTN-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.98
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 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde (CID 107293944) is 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde is CC1(C)COc2ccc(-c3cc(C=O)ccc3F)cc21.
What is the InChIKey of 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde?
The InChIKey is FVIFOZBJUBOTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2/c1-17(2)10-20-16-6-4-12(8-14(16)17)13-7-11(9-19)3-5-15(13)18/h3-9H,10H2,1-2H3.
What are the key properties of 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde?
3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde has a molecular weight of 270.30 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2H-1-benzofuran-5-yl)-4-fluorobenzaldehyde is sourced from PubChem (CID 107293944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).