2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile

C9H8FNO2 — CID 131297253

IUPAC2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile
SMILESCOc1ccc(CO)c(C#N)c1F
InChIInChI=1S/C9H8FNO2/c1-13-8-3-2-6(5-12)7(4-11)9(8)10/h2-3,12H,5H2,1H3
InChIKeyZIBRYENAPQSRQH-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.20
Rot. Bonds2

About 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile

2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile (PubChem CID 131297253) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile
PubChem CID131297253
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile
SMILESCOc1ccc(CO)c(C#N)c1F
InChIInChI=1S/C9H8FNO2/c1-13-8-3-2-6(5-12)7(4-11)9(8)10/h2-3,12H,5H2,1H3
InChIKeyZIBRYENAPQSRQH-UHFFFAOYSA-N
XLogP1.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355
ethane;2-fluoro-3-methoxy-6-methylbenzonitrile
CID 144958009
(3-chloro-2-fluoro-4-methoxyphenyl)methanol
CID 84662935
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
2-fluoro-6-methoxy-3-sulfanylbenzonitrile
CID 171022670
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
[4-[4-(hydroxymethyl)-3-methoxyphenyl]-2-methoxyphenyl] cyanate
CID 155326331
methyl 3-cyano-4-(hydroxymethyl)-2-methylbenzoate
CID 131491506
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile?
The IUPAC name of 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile (CID 131297253) is 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile.
What is the SMILES notation for 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile?
The canonical SMILES for 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile is COc1ccc(CO)c(C#N)c1F.
What is the InChIKey of 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile?
The InChIKey is ZIBRYENAPQSRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-13-8-3-2-6(5-12)7(4-11)9(8)10/h2-3,12H,5H2,1H3.
What are the key properties of 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile?
2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile has a molecular weight of 181.17 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(hydroxymethyl)-3-methoxybenzonitrile is sourced from PubChem (CID 131297253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).