2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde

C13H9F7O2 — CID 132821338

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde
SMILESO=Cc1cccc2c1CC(CC(F)(F)C(F)(F)C(F)(F)F)O2
InChIInChI=1S/C13H9F7O2/c14-11(15,12(16,17)13(18,19)20)5-8-4-9-7(6-21)2-1-3-10(9)22-8/h1-3,6,8H,4-5H2
InChIKeyFCOZALKUIMEBSL-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.03
Rot. Bonds4

About 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde

2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde (PubChem CID 132821338) has the molecular formula C13H9F7O2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde
PubChem CID132821338
Molecular FormulaC13H9F7O2
Molecular Weight330.20 g/mol
Exact Mass330.05
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde
SMILESO=Cc1cccc2c1CC(CC(F)(F)C(F)(F)C(F)(F)F)O2
InChIInChI=1S/C13H9F7O2/c14-11(15,12(16,17)13(18,19)20)5-8-4-9-7(6-21)2-1-3-10(9)22-8/h1-3,6,8H,4-5H2
InChIKeyFCOZALKUIMEBSL-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(4-methyl-2,3-dihydro-1-benzofuran-2-yl)propan-2-ol
CID 117198214
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834
1-(4-chloro-2,3-dihydro-1-benzofuran-2-yl)propan-2-one
CID 117198387
(4-methyl-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 23244647
4-methyl-2-propyl-2,3-dihydro-1-benzofuran
CID 141132371
5H-1,4-benzodioxepine-6-carbaldehyde
CID 174892895
2-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-4-ol
CID 117198906
7-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
CID 15230497
methyl 2-(4-formyl-1,3-benzodioxol-2-yl)acetate
CID 102017707
bicyclo[4.2.0]octa-1(6),2,4-triene-2-carbaldehyde
CID 10855492
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzaldehyde
CID 62968933

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde (CID 132821338) is 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde is O=Cc1cccc2c1CC(CC(F)(F)C(F)(F)C(F)(F)F)O2.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde?
The InChIKey is FCOZALKUIMEBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F7O2/c14-11(15,12(16,17)13(18,19)20)5-8-4-9-7(6-21)2-1-3-10(9)22-8/h1-3,6,8H,4-5H2.
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde?
2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde has a molecular weight of 330.20 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutyl)-2,3-dihydro-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 132821338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).