3,5-diethoxy-2-fluorobenzonitrile

C11H12FNO2 — CID 18444750

IUPAC3,5-diethoxy-2-fluorobenzonitrile
SMILESCCOc1cc(C#N)c(F)c(OCC)c1
InChIInChI=1S/C11H12FNO2/c1-3-14-9-5-8(7-13)11(12)10(6-9)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyGHYQMUKVAHCKNX-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.49
Rot. Bonds4

About 3,5-diethoxy-2-fluorobenzonitrile

3,5-diethoxy-2-fluorobenzonitrile (PubChem CID 18444750) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3,5-diethoxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name3,5-diethoxy-2-fluorobenzonitrile
PubChem CID18444750
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3,5-diethoxy-2-fluorobenzonitrile
SMILESCCOc1cc(C#N)c(F)c(OCC)c1
InChIInChI=1S/C11H12FNO2/c1-3-14-9-5-8(7-13)11(12)10(6-9)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyGHYQMUKVAHCKNX-UHFFFAOYSA-N
XLogP2.49
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-2-fluorobenzonitrile?
The IUPAC name of 3,5-diethoxy-2-fluorobenzonitrile (CID 18444750) is 3,5-diethoxy-2-fluorobenzonitrile.
What is the SMILES notation for 3,5-diethoxy-2-fluorobenzonitrile?
The canonical SMILES for 3,5-diethoxy-2-fluorobenzonitrile is CCOc1cc(C#N)c(F)c(OCC)c1.
What is the InChIKey of 3,5-diethoxy-2-fluorobenzonitrile?
The InChIKey is GHYQMUKVAHCKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-3-14-9-5-8(7-13)11(12)10(6-9)15-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,5-diethoxy-2-fluorobenzonitrile?
3,5-diethoxy-2-fluorobenzonitrile has a molecular weight of 209.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-2-fluorobenzonitrile is sourced from PubChem (CID 18444750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).