5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile

C15H13FN2O — CID 114345639

IUPAC5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
SMILESCc1cc(F)ccc1COc1ccc(N)cc1C#N
InChIInChI=1S/C15H13FN2O/c1-10-6-13(16)3-2-11(10)9-19-15-5-4-14(18)7-12(15)8-17/h2-7H,9,18H2,1H3
InChIKeyWCDLYOHOJCXPOD-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.17
Rot. Bonds3

About 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile

5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile (PubChem CID 114345639) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
PubChem CID114345639
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
SMILESCc1cc(F)ccc1COc1ccc(N)cc1C#N
InChIInChI=1S/C15H13FN2O/c1-10-6-13(16)3-2-11(10)9-19-15-5-4-14(18)7-12(15)8-17/h2-7H,9,18H2,1H3
InChIKeyWCDLYOHOJCXPOD-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'}

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Related Compounds

2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
2-fluoro-6-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 113411841
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
4-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzamide
CID 106955505
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966
5-bromo-4-fluoro-2-[(4-fluoro-2-methylphenyl)methoxy]aniline
CID 103483039
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
3-[(4-fluoro-2-methylphenyl)methoxy]pyridin-2-amine
CID 114345632
3-[(5-fluoro-2-methylphenyl)methoxy]-4-methoxyaniline
CID 105369714
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile?
The IUPAC name of 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile (CID 114345639) is 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile.
What is the SMILES notation for 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile?
The canonical SMILES for 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile is Cc1cc(F)ccc1COc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile?
The InChIKey is WCDLYOHOJCXPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-6-13(16)3-2-11(10)9-19-15-5-4-14(18)7-12(15)8-17/h2-7H,9,18H2,1H3.
What are the key properties of 5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile?
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile 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-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile is sourced from PubChem (CID 114345639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).