1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine

C14H20ClFN2O — CID 117462557

IUPAC1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine
SMILESCOc1c(Cl)cc(F)c(C)c1CCN1CCNCC1
InChIInChI=1S/C14H20ClFN2O/c1-10-11(3-6-18-7-4-17-5-8-18)14(19-2)12(15)9-13(10)16/h9,17H,3-8H2,1-2H3
InChIKeyRYMOTKMXNLQOQI-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine

1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine (PubChem CID 117462557) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine
PubChem CID117462557
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine
SMILESCOc1c(Cl)cc(F)c(C)c1CCN1CCNCC1
InChIInChI=1S/C14H20ClFN2O/c1-10-11(3-6-18-7-4-17-5-8-18)14(19-2)12(15)9-13(10)16/h9,17H,3-8H2,1-2H3
InChIKeyRYMOTKMXNLQOQI-UHFFFAOYSA-N
XLogP2.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-chloro-3,4-dimethoxy-2-methylphenyl)ethyl]piperazine
CID 117481369
1-[2-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)ethyl]piperazine
CID 117450445
1-[2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]piperazine
CID 117493733
4-chloro-3-methoxy-2-methyl-6-(2-piperazin-1-ylethyl)phenol
CID 117458585
1-[2-(2,4-dimethoxy-3,6-dimethylphenyl)ethyl]piperazine
CID 117446675
1-[2-(3-fluoro-5-methoxy-4-methylphenyl)ethyl]piperazine
CID 117384405
6-chloro-2-fluoro-3-methoxy-4-(2-piperazin-1-ylethyl)phenol
CID 117466492
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 117434676
1-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine
CID 117424695
1-[2-(4-chloro-2,3-dimethoxyphenyl)ethyl]piperazine
CID 117458584
2-[(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)methyl]piperidine
CID 117432392
1-[(5-chloro-3-fluoro-2,4-dimethoxyphenyl)methyl]piperazine
CID 117466502

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine?
The IUPAC name of 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine (CID 117462557) is 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine is COc1c(Cl)cc(F)c(C)c1CCN1CCNCC1.
What is the InChIKey of 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine?
The InChIKey is RYMOTKMXNLQOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-10-11(3-6-18-7-4-17-5-8-18)14(19-2)12(15)9-13(10)16/h9,17H,3-8H2,1-2H3.
What are the key properties of 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine?
1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine has a molecular weight of 286.78 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine is sourced from PubChem (CID 117462557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).