5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile

C16H14ClFN2O — CID 107879775

IUPAC5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
SMILESCNCc1cccc(Cl)c1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H14ClFN2O/c1-20-9-12-3-2-4-14(17)16(12)21-10-11-5-6-15(18)13(7-11)8-19/h2-7,20H,9-10H2,1H3
InChIKeyRPJJLDFAIKFPBM-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.65
Rot. Bonds5

About 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile

5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107879775) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107879775
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
SMILESCNCc1cccc(Cl)c1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H14ClFN2O/c1-20-9-12-3-2-4-14(17)16(12)21-10-11-5-6-15(18)13(7-11)8-19/h2-7,20H,9-10H2,1H3
InChIKeyRPJJLDFAIKFPBM-UHFFFAOYSA-N
XLogP3.65
TPSA45.05 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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]phenol
CID 112608572
2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
CID 107882453
1-[3-chloro-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 114345835
1-[3-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608649
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882638
1-[2-[(3,4-dichlorophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115952133
1-[3-chloro-2-(thiophen-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608676
1-[2-[(2,5-dichlorophenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 115952543
4-fluoro-2-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902742
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
[3-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methanol
CID 112612722
1-(3-chloro-2-ethoxyphenyl)-N-methylmethanamine
CID 58664109

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile (CID 107879775) is 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile is CNCc1cccc(Cl)c1OCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is RPJJLDFAIKFPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-20-9-12-3-2-4-14(17)16(12)21-10-11-5-6-15(18)13(7-11)8-19/h2-7,20H,9-10H2,1H3.
What are the key properties of 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 304.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-6-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107879775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).