6-fluoro-1,3-benzodioxole-5-carbaldehyde

C8H5FO3 — CID 14384443

IUPAC6-fluoro-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1F)OCO2
InChIInChI=1S/C8H5FO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
InChIKeyLOIJRUNLOIAQDI-UHFFFAOYSA-N
MW168.12 g/mol
LogP1.37
Rot. Bonds1

About 6-fluoro-1,3-benzodioxole-5-carbaldehyde

6-fluoro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 14384443) has the molecular formula C8H5FO3 and a molecular weight of 168.12 g/mol. Its IUPAC name is 6-fluoro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-1,3-benzodioxole-5-carbaldehyde
PubChem CID14384443
Molecular FormulaC8H5FO3
Molecular Weight168.12 g/mol
Exact Mass168.02
IUPAC Name6-fluoro-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1F)OCO2
InChIInChI=1S/C8H5FO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
InChIKeyLOIJRUNLOIAQDI-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyl-1,3-benzodioxole-5-carbaldehyde
CID 11159619
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259
7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carbaldehyde
CID 87510352
N,N-dimethylmethanamine;2,4,5-trifluorobenzaldehyde
CID 143152028
2-(1,3-benzodioxol-5-yloxy)-3-fluorobenzaldehyde
CID 114067205
7-fluoro-5-formyl-1,3-benzodioxole-4-carboxylic acid
CID 166660973
2,4-difluoro-5-phosphanylbenzaldehyde
CID 169189321
5H-[1,3]dioxolo[4,5-f]indole-7-carbaldehyde
CID 22605383
benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 12524007
4-bromo-5-ethyl-2-fluorobenzaldehyde
CID 139490493
3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid
CID 170824702
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-fluoro-1,3-benzodioxole-5-carbaldehyde (CID 14384443) is 6-fluoro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-fluoro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-fluoro-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1F)OCO2.
What is the InChIKey of 6-fluoro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is LOIJRUNLOIAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2.
What are the key properties of 6-fluoro-1,3-benzodioxole-5-carbaldehyde?
6-fluoro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 168.12 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 14384443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).