4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile

C16H14ClFN2O — CID 107665547

IUPAC4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile
SMILESCNC(C)c1ccc(Oc2ccc(C#N)cc2F)cc1Cl
InChIInChI=1S/C16H14ClFN2O/c1-10(20-2)13-5-4-12(8-14(13)17)21-16-6-3-11(9-19)7-15(16)18/h3-8,10,20H,1-2H3
InChIKeyQAIAATVBPZGOQY-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.42
Rot. Bonds4

About 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile

4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile (PubChem CID 107665547) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile
PubChem CID107665547
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile
SMILESCNC(C)c1ccc(Oc2ccc(C#N)cc2F)cc1Cl
InChIInChI=1S/C16H14ClFN2O/c1-10(20-2)13-5-4-12(8-14(13)17)21-16-6-3-11(9-19)7-15(16)18/h3-8,10,20H,1-2H3
InChIKeyQAIAATVBPZGOQY-UHFFFAOYSA-N
XLogP4.42
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-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

4-(3,4-dichlorophenoxy)-3-fluorobenzonitrile
CID 54897766
3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107665492
3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 43657439
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
3-fluoro-4-[[5-[1-(methylamino)ethyl]-2-pyridinyl]oxy]benzonitrile
CID 107665502
4-(3,4-diaminophenoxy)-3-fluorobenzonitrile
CID 107670075
4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile
CID 82955138
1-[4-(4-chlorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285448
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 43657438
1-[3-chloro-4-(3-chloro-4-fluorophenoxy)phenyl]-N-methylethanamine
CID 63878644
4-(2-chloro-4-fluorophenoxy)-3-fluorobenzonitrile
CID 54880085

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile (CID 107665547) is 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile is CNC(C)c1ccc(Oc2ccc(C#N)cc2F)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile?
The InChIKey is QAIAATVBPZGOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-10(20-2)13-5-4-12(8-14(13)17)21-16-6-3-11(9-19)7-15(16)18/h3-8,10,20H,1-2H3.
What are the key properties of 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile?
4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107665547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).