2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile

C9H8BFN2O — CID 59108890

IUPAC2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile
SMILESCO/B=N/Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C9H8BFN2O/c1-14-10-13-6-7-2-3-8(5-12)9(11)4-7/h2-4H,6H2,1H3
InChIKeyPNNXKJCJVZNZNH-UHFFFAOYSA-N
MW189.99 g/mol
LogP1.65
Rot. Bonds3

About 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile

2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile (PubChem CID 59108890) has the molecular formula C9H8BFN2O and a molecular weight of 189.99 g/mol. Its IUPAC name is 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile
PubChem CID59108890
Molecular FormulaC9H8BFN2O
Molecular Weight189.99 g/mol
Exact Mass190.07
IUPAC Name2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile
SMILESCO/B=N/Cc1ccc(C#N)c(F)c1
InChIInChI=1S/C9H8BFN2O/c1-14-10-13-6-7-2-3-8(5-12)9(11)4-7/h2-4H,6H2,1H3
InChIKeyPNNXKJCJVZNZNH-UHFFFAOYSA-N
XLogP1.65
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.99
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
2-fluoro-4-(nitrosomethyl)benzonitrile
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4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane
CID 91540857
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
CID 163390174
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
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2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
CID 66974147
CID 66974147
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 163390542
4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 20603172
3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea
CID 126793743

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile (CID 59108890) is 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile is CO/B=N/Cc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile?
The InChIKey is PNNXKJCJVZNZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BFN2O/c1-14-10-13-6-7-2-3-8(5-12)9(11)4-7/h2-4H,6H2,1H3.
What are the key properties of 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile?
2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile has a molecular weight of 189.99 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile is sourced from PubChem (CID 59108890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).