3-fluoro-4-methoxybenzonitrile

C8H6FNO — CID 2774548

IUPAC3-fluoro-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1F
InChIInChI=1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKeyFEEOVAOEPGQDTJ-UHFFFAOYSA-N
MW151.14 g/mol
LogP1.71
Rot. Bonds1

About 3-fluoro-4-methoxybenzonitrile

3-fluoro-4-methoxybenzonitrile (PubChem CID 2774548) has the molecular formula C8H6FNO and a molecular weight of 151.14 g/mol. Its IUPAC name is 3-fluoro-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methoxybenzonitrile
PubChem CID2774548
Molecular FormulaC8H6FNO
Molecular Weight151.14 g/mol
Exact Mass151.04
IUPAC Name3-fluoro-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1F
InChIInChI=1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKeyFEEOVAOEPGQDTJ-UHFFFAOYSA-N
XLogP1.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxybenzonitrile?
The IUPAC name of 3-fluoro-4-methoxybenzonitrile (CID 2774548) is 3-fluoro-4-methoxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-methoxybenzonitrile?
The canonical SMILES for 3-fluoro-4-methoxybenzonitrile is COc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-methoxybenzonitrile?
The InChIKey is FEEOVAOEPGQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3.
What are the key properties of 3-fluoro-4-methoxybenzonitrile?
3-fluoro-4-methoxybenzonitrile has a molecular weight of 151.14 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxybenzonitrile is sourced from PubChem (CID 2774548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).