3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile

C16H14ClFN2O — CID 107119201

IUPAC3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc(CCN)cc2Cl)c1F
InChIInChI=1S/C16H14ClFN2O/c17-14-8-11(6-7-19)4-5-15(14)21-10-13-3-1-2-12(9-20)16(13)18/h1-5,8H,6-7,10,19H2
InChIKeyXEUWIQTVTAMMPR-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.43
Rot. Bonds5

About 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile

3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107119201) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107119201
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc(CCN)cc2Cl)c1F
InChIInChI=1S/C16H14ClFN2O/c17-14-8-11(6-7-19)4-5-15(14)21-10-13-3-1-2-12(9-20)16(13)18/h1-5,8H,6-7,10,19H2
InChIKeyXEUWIQTVTAMMPR-UHFFFAOYSA-N
XLogP3.43
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(2-aminoethyl)-2-chlorophenoxy]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-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
2-[3-chloro-4-[(2-fluoro-3-methoxyphenyl)methoxy]phenyl]ethanamine
CID 104794314
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
2-[3-chloro-4-[(2-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 115984038
2-[4-[(3-chloro-2-fluorophenyl)methoxy]-3-fluorophenyl]ethanamine
CID 107692529
[3-chloro-4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]methanamine
CID 102855702
2-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102619496
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
3-chloro-4-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 60695071
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
2-[3-chloro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanamine
CID 114348483

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile (CID 107119201) is 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile is N#Cc1cccc(COc2ccc(CCN)cc2Cl)c1F.
What is the InChIKey of 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is XEUWIQTVTAMMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-14-8-11(6-7-19)4-5-15(14)21-10-13-3-1-2-12(9-20)16(13)18/h1-5,8H,6-7,10,19H2.
What are the key properties of 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile?
3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107119201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).