3,4-diethoxy-2-fluorobenzonitrile

C11H12FNO2 — CID 23093717

IUPAC3,4-diethoxy-2-fluorobenzonitrile
SMILESCCOc1ccc(C#N)c(F)c1OCC
InChIInChI=1S/C11H12FNO2/c1-3-14-9-6-5-8(7-13)10(12)11(9)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyJZMHDSPRSZACFN-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.49
Rot. Bonds4

About 3,4-diethoxy-2-fluorobenzonitrile

3,4-diethoxy-2-fluorobenzonitrile (PubChem CID 23093717) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3,4-diethoxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name3,4-diethoxy-2-fluorobenzonitrile
PubChem CID23093717
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3,4-diethoxy-2-fluorobenzonitrile
SMILESCCOc1ccc(C#N)c(F)c1OCC
InChIInChI=1S/C11H12FNO2/c1-3-14-9-6-5-8(7-13)10(12)11(9)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyJZMHDSPRSZACFN-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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Related Compounds

3,4-diethoxy-2-fluoroaniline
CID 13454492
4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzonitrile
CID 23052033
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
2-ethoxy-3-fluorobenzonitrile
CID 90422615
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
3-ethoxy-2-fluoro-5-hydroxybenzonitrile
CID 18444762
2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile
CID 141262187
2,4-difluoro-3-methoxybenzonitrile
CID 3862763
4-chloro-2-ethoxybenzonitrile
CID 22721189
2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile
CID 23051969

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-2-fluorobenzonitrile?
The IUPAC name of 3,4-diethoxy-2-fluorobenzonitrile (CID 23093717) is 3,4-diethoxy-2-fluorobenzonitrile.
What is the SMILES notation for 3,4-diethoxy-2-fluorobenzonitrile?
The canonical SMILES for 3,4-diethoxy-2-fluorobenzonitrile is CCOc1ccc(C#N)c(F)c1OCC.
What is the InChIKey of 3,4-diethoxy-2-fluorobenzonitrile?
The InChIKey is JZMHDSPRSZACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-3-14-9-6-5-8(7-13)10(12)11(9)15-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-diethoxy-2-fluorobenzonitrile?
3,4-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 3,4-diethoxy-2-fluorobenzonitrile is sourced from PubChem (CID 23093717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).