3-amino-4-fluoro-5-methoxybenzonitrile

C8H7FN2O — CID 131288203

IUPAC3-amino-4-fluoro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(N)c1F
InChIInChI=1S/C8H7FN2O/c1-12-7-3-5(4-10)2-6(11)8(7)9/h2-3H,11H2,1H3
InChIKeyIRYJKXZHSAYLNJ-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.29
Rot. Bonds1

About 3-amino-4-fluoro-5-methoxybenzonitrile

3-amino-4-fluoro-5-methoxybenzonitrile (PubChem CID 131288203) has the molecular formula C8H7FN2O and a molecular weight of 166.15 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methoxybenzonitrile
PubChem CID131288203
Molecular FormulaC8H7FN2O
Molecular Weight166.15 g/mol
Exact Mass166.05
IUPAC Name3-amino-4-fluoro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(N)c1F
InChIInChI=1S/C8H7FN2O/c1-12-7-3-5(4-10)2-6(11)8(7)9/h2-3H,11H2,1H3
InChIKeyIRYJKXZHSAYLNJ-UHFFFAOYSA-N
XLogP1.29
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
2,4-diamino-5-methoxybenzonitrile
CID 171011985
6-amino-5-methoxypyridine-3-carbonitrile
CID 89437143
CID 168890257
CID 168890257
4-amino-3-(2-methoxyphenoxy)benzonitrile
CID 113444296
3-(4-amino-3-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566398
2-fluoro-5-iodo-3-methoxybenzonitrile
CID 131285030
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
3,5-dimethoxy-4-(oxan-4-yl)benzonitrile
CID 66713532

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methoxybenzonitrile?
The IUPAC name of 3-amino-4-fluoro-5-methoxybenzonitrile (CID 131288203) is 3-amino-4-fluoro-5-methoxybenzonitrile.
What is the SMILES notation for 3-amino-4-fluoro-5-methoxybenzonitrile?
The canonical SMILES for 3-amino-4-fluoro-5-methoxybenzonitrile is COc1cc(C#N)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-5-methoxybenzonitrile?
The InChIKey is IRYJKXZHSAYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O/c1-12-7-3-5(4-10)2-6(11)8(7)9/h2-3H,11H2,1H3.
What are the key properties of 3-amino-4-fluoro-5-methoxybenzonitrile?
3-amino-4-fluoro-5-methoxybenzonitrile has a molecular weight of 166.15 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methoxybenzonitrile is sourced from PubChem (CID 131288203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).