6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde

C9H9FO2 — CID 141076274

IUPAC6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde
SMILESO=CC1CC2CC=C(F)C=C2O1
InChIInChI=1S/C9H9FO2/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h2,4-6,8H,1,3H2
InChIKeyGSSRHJUOSJEBAM-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.73
Rot. Bonds1

About 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde

6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde (PubChem CID 141076274) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde
PubChem CID141076274
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde
SMILESO=CC1CC2CC=C(F)C=C2O1
InChIInChI=1S/C9H9FO2/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h2,4-6,8H,1,3H2
InChIKeyGSSRHJUOSJEBAM-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3,4-difluorophenyl)oxolane-2-carbaldehyde
CID 175077173
3-fluoro-6-(hydroxymethyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 166994450
5-(methoxymethyl)-2,3-dihydrofuran-2-carbaldehyde
CID 153198566
2,3-dihydrofuran-2-carbaldehyde
CID 19878863
4-(4-methylphenyl)oxane-2-carbaldehyde
CID 175388457
5,7-difluoro-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 117050983
ethyl (2R)-2-formyl-2,3-dihydrofuran-5-carboxylate
CID 163746906
5-(3,5-difluorophenyl)oxolane-2-carbaldehyde
CID 130584670
4-(2-methylphenyl)-3,4-dihydro-2H-chromene-2-carbaldehyde
CID 174402467
4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 169190520
4-(4-fluorophenyl)-2,3-dihydrofuran-2-carbaldehyde
CID 174424629
oxirane-2-carbaldehyde;silane
CID 173157957

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde?
The IUPAC name of 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde (CID 141076274) is 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde is O=CC1CC2CC=C(F)C=C2O1.
What is the InChIKey of 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde?
The InChIKey is GSSRHJUOSJEBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h2,4-6,8H,1,3H2.
What are the key properties of 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde?
6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde has a molecular weight of 168.17 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 141076274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).