4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile

C17H17FN2O — CID 107904601

IUPAC4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
SMILESCOc1ccccc1[C@@H](C)NCc1cc(F)ccc1C#N
InChIInChI=1S/C17H17FN2O/c1-12(16-5-3-4-6-17(16)21-2)20-11-14-9-15(18)8-7-13(14)10-19/h3-9,12,20H,11H2,1-2H3/t12-/m1/s1
InChIKeyJKRRQYMHJIGOHJ-GFCCVEGCSA-N
MW284.33 g/mol
LogP3.56
Rot. Bonds5

About 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile

4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 107904601) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
PubChem CID107904601
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
SMILESCOc1ccccc1[C@@H](C)NCc1cc(F)ccc1C#N
InChIInChI=1S/C17H17FN2O/c1-12(16-5-3-4-6-17(16)21-2)20-11-14-9-15(18)8-7-13(14)10-19/h3-9,12,20H,11H2,1-2H3/t12-/m1/s1
InChIKeyJKRRQYMHJIGOHJ-GFCCVEGCSA-N
XLogP3.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 102615853
(1S)-N-[(4-fluoro-2-methylphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81398001
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81386984
2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile
CID 42921657
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 103912626

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile (CID 107904601) is 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile is COc1ccccc1[C@@H](C)NCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is JKRRQYMHJIGOHJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-12(16-5-3-4-6-17(16)21-2)20-11-14-9-15(18)8-7-13(14)10-19/h3-9,12,20H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile?
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 107904601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).