2-fluoro-3-(methoxymethoxy)benzonitrile

C9H8FNO2 — CID 142496816

IUPAC2-fluoro-3-(methoxymethoxy)benzonitrile
SMILESCOCOc1cccc(C#N)c1F
InChIInChI=1S/C9H8FNO2/c1-12-6-13-8-4-2-3-7(5-11)9(8)10/h2-4H,6H2,1H3
InChIKeyKSBLAKXQALVWGJ-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.68
Rot. Bonds3

About 2-fluoro-3-(methoxymethoxy)benzonitrile

2-fluoro-3-(methoxymethoxy)benzonitrile (PubChem CID 142496816) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 2-fluoro-3-(methoxymethoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(methoxymethoxy)benzonitrile
PubChem CID142496816
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name2-fluoro-3-(methoxymethoxy)benzonitrile
SMILESCOCOc1cccc(C#N)c1F
InChIInChI=1S/C9H8FNO2/c1-12-6-13-8-4-2-3-7(5-11)9(8)10/h2-4H,6H2,1H3
InChIKeyKSBLAKXQALVWGJ-UHFFFAOYSA-N
XLogP1.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethoxy)benzonitrile
CID 10352018
2-fluoro-3-(methoxymethoxy)phenol
CID 125115962
2,4-difluoro-5-(methoxymethoxy)benzonitrile
CID 142496952
CID 153450220
CID 153450220
2-(methoxymethoxy)-6-methylbenzonitrile
CID 58963842
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
1-ethynyl-2,3-bis(methoxymethoxy)benzene
CID 24745561
2-fluoro-3-[[(2-methoxyphenyl)methylamino]methyl]benzonitrile
CID 107114339
3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 103912299
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(methoxymethoxy)benzonitrile?
The IUPAC name of 2-fluoro-3-(methoxymethoxy)benzonitrile (CID 142496816) is 2-fluoro-3-(methoxymethoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(methoxymethoxy)benzonitrile?
The canonical SMILES for 2-fluoro-3-(methoxymethoxy)benzonitrile is COCOc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-(methoxymethoxy)benzonitrile?
The InChIKey is KSBLAKXQALVWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-12-6-13-8-4-2-3-7(5-11)9(8)10/h2-4H,6H2,1H3.
What are the key properties of 2-fluoro-3-(methoxymethoxy)benzonitrile?
2-fluoro-3-(methoxymethoxy)benzonitrile has a molecular weight of 181.17 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(methoxymethoxy)benzonitrile is sourced from PubChem (CID 142496816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).