1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine

C13H18ClFN2O — CID 117434676

IUPAC1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
SMILESCOc1c(CN2CCNCC2)cc(Cl)c(F)c1C
InChIInChI=1S/C13H18ClFN2O/c1-9-12(15)11(14)7-10(13(9)18-2)8-17-5-3-16-4-6-17/h7,16H,3-6,8H2,1-2H3
InChIKeyWENFSXHLQICXEJ-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.20
Rot. Bonds3

About 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine

1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine (PubChem CID 117434676) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
PubChem CID117434676
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
SMILESCOc1c(CN2CCNCC2)cc(Cl)c(F)c1C
InChIInChI=1S/C13H18ClFN2O/c1-9-12(15)11(14)7-10(13(9)18-2)8-17-5-3-16-4-6-17/h7,16H,3-6,8H2,1-2H3
InChIKeyWENFSXHLQICXEJ-UHFFFAOYSA-N
XLogP2.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-3-fluoro-2,4-dimethoxyphenyl)methyl]piperazine
CID 117466502
1-[(3-chloro-2-fluoro-5-methoxyphenyl)methyl]piperazine
CID 117400621
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 3437314
1-[(3-fluoro-2,4,5-trimethoxyphenyl)methyl]piperazine
CID 117457867
1-[(5-chloro-3-ethyl-2-methoxyphenyl)methyl]piperazine
CID 117425714
1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine
CID 117497936
1-[(5-fluoro-3-methoxy-2-methylphenyl)methyl]piperazine
CID 84700768
1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
CID 117429286
1-[(3,4-difluoro-2-methoxyphenyl)methyl]piperazine
CID 115006374
1-[2-(5-chloro-3,4-dimethoxy-2-methylphenyl)ethyl]piperazine
CID 117481369
1-[(5-ethyl-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117384414
1-[(2-methoxy-3,4-dimethylphenyl)methyl]piperazine
CID 59161326

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine (CID 117434676) is 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine is COc1c(CN2CCNCC2)cc(Cl)c(F)c1C.
What is the InChIKey of 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine?
The InChIKey is WENFSXHLQICXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-9-12(15)11(14)7-10(13(9)18-2)8-17-5-3-16-4-6-17/h7,16H,3-6,8H2,1-2H3.
What are the key properties of 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine?
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine has a molecular weight of 272.75 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine is sourced from PubChem (CID 117434676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).