2-Amino-2-(fluoromethyl)-3-(2-methoxy-3-methylphenyl)propanenitrile

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Basic information

CAS: 741628-16-0
Standard SMILES: COc1c(C)cccc1CC(N)(C#N)CF
InChIKey: MPOFMLSDCAHOHG-UHFFFAOYSA-N
Molecular formula: C12H15FN2O
Average molar mass: 222.26 g/mol
Monoisotopic mass: 222.11684127

Names & identifiers

Preferred name: 2-Amino-2-(fluoromethyl)-3-(2-methoxy-3-methylphenyl)propanenitrile
IUPAC: 2-amino-2-(fluoromethyl)-3-(2-methoxy-3-methylphenyl)propanenitrile

Names & synonyms

SCHEMBL11088150DTXSID8011717552-amino-2-(fluoromethyl)-3-(2-methoxy-3-methylphenyl)propanenitrileI+/--Amino-I+/--(fluoromethyl)-2-methoxy-3-methylbenzenepropanenitrile741628-16-0

Database identifiers

CAS: 741628-16-0
PubChem CID: 20487166
DTXSID: DTXSID801171755

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 59 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 275

Related reactions

1 records

New reaction record

HRID 1570359As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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