3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile

C15H13FN2O — CID 107113741

IUPAC3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2cccc(C#N)c2F)c(N)c1
InChIInChI=1S/C15H13FN2O/c1-10-5-6-14(13(18)7-10)19-9-12-4-2-3-11(8-17)15(12)16/h2-7H,9,18H2,1H3
InChIKeyBZNKEXGFJHSZFM-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.17
Rot. Bonds3

About 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile

3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile (PubChem CID 107113741) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
PubChem CID107113741
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
SMILESCc1ccc(OCc2cccc(C#N)c2F)c(N)c1
InChIInChI=1S/C15H13FN2O/c1-10-5-6-14(13(18)7-10)19-9-12-4-2-3-11(8-17)15(12)16/h2-7H,9,18H2,1H3
InChIKeyBZNKEXGFJHSZFM-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-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
3-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107114240
[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
CID 107118706
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylaniline
CID 102855353
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
2-[(2-fluorophenyl)methoxy]-5-methylaniline
CID 39247930
5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107878012
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile (CID 107113741) is 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile is Cc1ccc(OCc2cccc(C#N)c2F)c(N)c1.
What is the InChIKey of 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile?
The InChIKey is BZNKEXGFJHSZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-5-6-14(13(18)7-10)19-9-12-4-2-3-11(8-17)15(12)16/h2-7H,9,18H2,1H3.
What are the key properties of 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile?
3-[(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 3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107113741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).