3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile

C17H17FN2O — CID 107114269

IUPAC3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESCC[C@H](N)c1ccc(OCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C17H17FN2O/c1-2-16(20)12-6-8-15(9-7-12)21-11-14-5-3-4-13(10-19)17(14)18/h3-9,16H,2,11,20H2,1H3/t16-/m0/s1
InChIKeyJAIFAACANCMAEZ-INIZCTEOSA-N
MW284.33 g/mol
LogP3.69
Rot. Bonds5

About 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile

3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107114269) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107114269
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
SMILESCC[C@H](N)c1ccc(OCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C17H17FN2O/c1-2-16(20)12-6-8-15(9-7-12)21-11-14-5-3-4-13(10-19)17(14)18/h3-9,16H,2,11,20H2,1H3/t16-/m0/s1
InChIKeyJAIFAACANCMAEZ-INIZCTEOSA-N
XLogP3.69
TPSA59.04 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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile 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

3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63367788
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]propan-1-amine
CID 61495804
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile (CID 107114269) is 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile is CC[C@H](N)c1ccc(OCc2cccc(C#N)c2F)cc1.
What is the InChIKey of 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is JAIFAACANCMAEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-2-16(20)12-6-8-15(9-7-12)21-11-14-5-3-4-13(10-19)17(14)18/h3-9,16H,2,11,20H2,1H3/t16-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile?
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).