ethane;2-fluoro-3-methoxy-6-methylbenzonitrile

C11H14FNO — CID 144958009

IUPACethane;2-fluoro-3-methoxy-6-methylbenzonitrile
SMILESCC.COc1ccc(C)c(C#N)c1F
InChIInChI=1S/C9H8FNO.C2H6/c1-6-3-4-8(12-2)9(10)7(6)5-11;1-2/h3-4H,1-2H3;1-2H3
InChIKeyBKHFDSXQHFXUOA-UHFFFAOYSA-N
MW195.24 g/mol
LogP3.04
Rot. Bonds1

About ethane;2-fluoro-3-methoxy-6-methylbenzonitrile

ethane;2-fluoro-3-methoxy-6-methylbenzonitrile (PubChem CID 144958009) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is ethane;2-fluoro-3-methoxy-6-methylbenzonitrile.

Molecular Properties

Compound Nameethane;2-fluoro-3-methoxy-6-methylbenzonitrile
PubChem CID144958009
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Nameethane;2-fluoro-3-methoxy-6-methylbenzonitrile
SMILESCC.COc1ccc(C)c(C#N)c1F
InChIInChI=1S/C9H8FNO.C2H6/c1-6-3-4-8(12-2)9(10)7(6)5-11;1-2/h3-4H,1-2H3;1-2H3
InChIKeyBKHFDSXQHFXUOA-UHFFFAOYSA-N
XLogP3.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-2,6-dimethylbenzonitrile
CID 118999351
2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile
CID 131297253
2-fluoro-6-methyl-3-sulfanylbenzonitrile
CID 171010516
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
2-fluoro-6-methoxy-3-sulfanylbenzonitrile
CID 171022670
3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile
CID 175636958
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
2-fluoro-3-iodo-4-methoxybenzonitrile
CID 131285926
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
CID 131197251
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
2-fluoro-6-methoxy-3-methylaniline
CID 84763578

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-3-methoxy-6-methylbenzonitrile?
The IUPAC name of ethane;2-fluoro-3-methoxy-6-methylbenzonitrile (CID 144958009) is ethane;2-fluoro-3-methoxy-6-methylbenzonitrile.
What is the SMILES notation for ethane;2-fluoro-3-methoxy-6-methylbenzonitrile?
The canonical SMILES for ethane;2-fluoro-3-methoxy-6-methylbenzonitrile is CC.COc1ccc(C)c(C#N)c1F.
What is the InChIKey of ethane;2-fluoro-3-methoxy-6-methylbenzonitrile?
The InChIKey is BKHFDSXQHFXUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO.C2H6/c1-6-3-4-8(12-2)9(10)7(6)5-11;1-2/h3-4H,1-2H3;1-2H3.
What are the key properties of ethane;2-fluoro-3-methoxy-6-methylbenzonitrile?
ethane;2-fluoro-3-methoxy-6-methylbenzonitrile has a molecular weight of 195.24 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-3-methoxy-6-methylbenzonitrile is sourced from PubChem (CID 144958009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).