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

C15H13FN2O — CID 107878012

IUPAC5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2ccc(F)c(C#N)c2)c(N)c1
InChIInChI=1S/C15H13FN2O/c1-10-2-5-15(14(18)6-10)19-9-11-3-4-13(16)12(7-11)8-17/h2-7H,9,18H2,1H3
InChIKeyVEWLJIYWCUBMEE-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.17
Rot. Bonds3

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

5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 107878012) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
PubChem CID107878012
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2ccc(F)c(C#N)c2)c(N)c1
InChIInChI=1S/C15H13FN2O/c1-10-2-5-15(14(18)6-10)19-9-11-3-4-13(16)12(7-11)8-17/h2-7H,9,18H2,1H3
InChIKeyVEWLJIYWCUBMEE-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 5-[(2-amino-4-methylphenoxy)methyl]-2-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

2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107878947
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
5-[(4-bromo-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107881454
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
2-[(3,4-difluorophenyl)methoxy]-4-methylaniline
CID 82918739
2-fluoro-5-[(2-fluoro-3-pyridinyl)oxymethyl]benzonitrile
CID 107889224
5-chloro-2-[(4-methylphenyl)methoxy]aniline
CID 19624539

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile (CID 107878012) is 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile is Cc1ccc(OCc2ccc(F)c(C#N)c2)c(N)c1.
What is the InChIKey of 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is VEWLJIYWCUBMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-2-5-15(14(18)6-10)19-9-11-3-4-13(16)12(7-11)8-17/h2-7H,9,18H2,1H3.
What are the key properties of 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile?
5-[(2-amino-4-methylphenoxy)methyl]-2-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 5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107878012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).