3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile

C15H13FN2O — CID 107655617

IUPAC3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1ccc(F)cc1N
InChIInChI=1S/C15H13FN2O/c1-10-2-3-11(8-17)6-15(10)19-9-12-4-5-13(16)7-14(12)18/h2-7H,9,18H2,1H3
InChIKeyRBIVGNJOLCZGHW-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.17
Rot. Bonds3

About 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile

3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile (PubChem CID 107655617) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
PubChem CID107655617
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCc1ccc(F)cc1N
InChIInChI=1S/C15H13FN2O/c1-10-2-3-11(8-17)6-15(10)19-9-12-4-5-13(16)7-14(12)18/h2-7H,9,18H2,1H3
InChIKeyRBIVGNJOLCZGHW-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

3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
2-[(5-amino-2-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 107902628
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107660168
4-(2-amino-4-fluorophenoxy)-3-methylbenzonitrile
CID 62368179
2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 114048616
3-aminooxy-4-methylbenzonitrile
CID 130500377
4-amino-3-[(2-fluorophenyl)methoxy]benzonitrile
CID 113444327
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile (CID 107655617) is 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCc1ccc(F)cc1N.
What is the InChIKey of 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile?
The InChIKey is RBIVGNJOLCZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-2-3-11(8-17)6-15(10)19-9-12-4-5-13(16)7-14(12)18/h2-7H,9,18H2,1H3.
What are the key properties of 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile?
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile 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 3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107655617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).