3,4-diethoxy-2-fluoro-6-formylbenzonitrile

C12H12FNO3 — CID 23093710

IUPAC3,4-diethoxy-2-fluoro-6-formylbenzonitrile
SMILESCCOc1cc(C=O)c(C#N)c(F)c1OCC
InChIInChI=1S/C12H12FNO3/c1-3-16-10-5-8(7-15)9(6-14)11(13)12(10)17-4-2/h5,7H,3-4H2,1-2H3
InChIKeyCQALQDRILBDQRU-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.31
Rot. Bonds5

About 3,4-diethoxy-2-fluoro-6-formylbenzonitrile

3,4-diethoxy-2-fluoro-6-formylbenzonitrile (PubChem CID 23093710) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 3,4-diethoxy-2-fluoro-6-formylbenzonitrile.

Molecular Properties

Compound Name3,4-diethoxy-2-fluoro-6-formylbenzonitrile
PubChem CID23093710
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name3,4-diethoxy-2-fluoro-6-formylbenzonitrile
SMILESCCOc1cc(C=O)c(C#N)c(F)c1OCC
InChIInChI=1S/C12H12FNO3/c1-3-16-10-5-8(7-15)9(6-14)11(13)12(10)17-4-2/h5,7H,3-4H2,1-2H3
InChIKeyCQALQDRILBDQRU-UHFFFAOYSA-N
XLogP2.31
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-2-fluoro-6-formylbenzonitrile?
The IUPAC name of 3,4-diethoxy-2-fluoro-6-formylbenzonitrile (CID 23093710) is 3,4-diethoxy-2-fluoro-6-formylbenzonitrile.
What is the SMILES notation for 3,4-diethoxy-2-fluoro-6-formylbenzonitrile?
The canonical SMILES for 3,4-diethoxy-2-fluoro-6-formylbenzonitrile is CCOc1cc(C=O)c(C#N)c(F)c1OCC.
What is the InChIKey of 3,4-diethoxy-2-fluoro-6-formylbenzonitrile?
The InChIKey is CQALQDRILBDQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-3-16-10-5-8(7-15)9(6-14)11(13)12(10)17-4-2/h5,7H,3-4H2,1-2H3.
What are the key properties of 3,4-diethoxy-2-fluoro-6-formylbenzonitrile?
3,4-diethoxy-2-fluoro-6-formylbenzonitrile has a molecular weight of 237.23 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-2-fluoro-6-formylbenzonitrile is sourced from PubChem (CID 23093710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).