2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile

C12H12FNO3 — CID 22335196

IUPAC2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile
SMILESCOc1cc(F)c(C#N)c(OC2CCOC2)c1
InChIInChI=1S/C12H12FNO3/c1-15-9-4-11(13)10(6-14)12(5-9)17-8-2-3-16-7-8/h4-5,8H,2-3,7H2,1H3
InChIKeySWASFCCXZNGEMV-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.87
Rot. Bonds3

About 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile

2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile (PubChem CID 22335196) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile
PubChem CID22335196
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile
SMILESCOc1cc(F)c(C#N)c(OC2CCOC2)c1
InChIInChI=1S/C12H12FNO3/c1-15-9-4-11(13)10(6-14)12(5-9)17-8-2-3-16-7-8/h4-5,8H,2-3,7H2,1H3
InChIKeySWASFCCXZNGEMV-UHFFFAOYSA-N
XLogP1.87
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile?
The IUPAC name of 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile (CID 22335196) is 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile is COc1cc(F)c(C#N)c(OC2CCOC2)c1.
What is the InChIKey of 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile?
The InChIKey is SWASFCCXZNGEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-15-9-4-11(13)10(6-14)12(5-9)17-8-2-3-16-7-8/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile?
2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile has a molecular weight of 237.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxy-6-(oxolan-3-yloxy)benzonitrile is sourced from PubChem (CID 22335196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).