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

C15H13FN2O — CID 43437885

IUPAC4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
SMILESCc1c(N)cccc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C15H13FN2O/c1-10-14(18)3-2-4-15(10)19-9-12-6-5-11(8-17)7-13(12)16/h2-7H,9,18H2,1H3
InChIKeyKJSLKUMPBKGFKU-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.17
Rot. Bonds3

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

4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile (PubChem CID 43437885) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
PubChem CID43437885
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
SMILESCc1c(N)cccc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C15H13FN2O/c1-10-14(18)3-2-4-15(10)19-9-12-6-5-11(8-17)7-13(12)16/h2-7H,9,18H2,1H3
InChIKeyKJSLKUMPBKGFKU-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-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617
4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115951804
4-amino-3-[(2-fluorophenyl)methoxy]benzonitrile
CID 113444327
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107700296
3-fluoro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60800589
4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
CID 43080958

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile (CID 43437885) is 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile is Cc1c(N)cccc1OCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile?
The InChIKey is KJSLKUMPBKGFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-10-14(18)3-2-4-15(10)19-9-12-6-5-11(8-17)7-13(12)16/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile?
4-[(3-amino-2-methylphenoxy)methyl]-3-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 4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43437885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).