2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile

C15H13FN2O — CID 107902628

IUPAC2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCc1ccc(N)cc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C15H13FN2O/c1-10-2-5-14(18)7-15(10)19-9-12-6-13(16)4-3-11(12)8-17/h2-7H,9,18H2,1H3
InChIKeyRQCZVJASQBVDOZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.17
Rot. Bonds3

About 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile

2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile (PubChem CID 107902628) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
PubChem CID107902628
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
SMILESCc1ccc(N)cc1OCc1cc(F)ccc1C#N
InChIInChI=1S/C15H13FN2O/c1-10-2-5-14(18)7-15(10)19-9-12-6-13(16)4-3-11(12)8-17/h2-7H,9,18H2,1H3
InChIKeyRQCZVJASQBVDOZ-UHFFFAOYSA-N
XLogP3.17
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
3-[(5-fluoro-2-methylphenyl)methoxy]-4-methoxyaniline
CID 105369714
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617
4-fluoro-2-[[4-methyl-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902701
2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile
CID 107906212
2-[(4-amino-2-methoxyphenoxy)methyl]benzonitrile
CID 62110948
2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906833

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile (CID 107902628) is 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile is Cc1ccc(N)cc1OCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is RQCZVJASQBVDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-2-5-14(18)7-15(10)19-9-12-6-13(16)4-3-11(12)8-17/h2-7H,9,18H2,1H3.
What are the key properties of 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile?
2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107902628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).