4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile

C11H10FNO2 — CID 142614105

IUPAC4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile
SMILESCc1cc(F)cc(OC[C@@H]2CO2)c1C#N
InChIInChI=1S/C11H10FNO2/c1-7-2-8(12)3-11(10(7)4-13)15-6-9-5-14-9/h2-3,9H,5-6H2,1H3/t9-/m0/s1
InChIKeyIUWOOGJFFYQLII-VIFPVBQESA-N
MW207.20 g/mol
LogP1.78
Rot. Bonds3

About 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile

4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile (PubChem CID 142614105) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile
PubChem CID142614105
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile
SMILESCc1cc(F)cc(OC[C@@H]2CO2)c1C#N
InChIInChI=1S/C11H10FNO2/c1-7-2-8(12)3-11(10(7)4-13)15-6-9-5-14-9/h2-3,9H,5-6H2,1H3/t9-/m0/s1
InChIKeyIUWOOGJFFYQLII-VIFPVBQESA-N
XLogP1.78
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile?
The IUPAC name of 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile (CID 142614105) is 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile?
The canonical SMILES for 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile is Cc1cc(F)cc(OC[C@@H]2CO2)c1C#N.
What is the InChIKey of 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile?
The InChIKey is IUWOOGJFFYQLII-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10FNO2/c1-7-2-8(12)3-11(10(7)4-13)15-6-9-5-14-9/h2-3,9H,5-6H2,1H3/t9-/m0/s1.
What are the key properties of 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile?
4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile has a molecular weight of 207.20 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 142614105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).