1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine

C12H16ClFN2O — CID 67104054

IUPAC1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine
SMILESCOc1cc(N2CCNC(C)C2)c(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O/c1-8-7-16(4-3-15-8)11-6-12(17-2)9(13)5-10(11)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyJWTMRBQXJSPYNF-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.29
Rot. Bonds2

About 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine

1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine (PubChem CID 67104054) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine
PubChem CID67104054
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine
SMILESCOc1cc(N2CCNC(C)C2)c(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O/c1-8-7-16(4-3-15-8)11-6-12(17-2)9(13)5-10(11)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyJWTMRBQXJSPYNF-UHFFFAOYSA-N
XLogP2.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine?
The IUPAC name of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine (CID 67104054) is 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine is COc1cc(N2CCNC(C)C2)c(F)cc1Cl.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine?
The InChIKey is JWTMRBQXJSPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-8-7-16(4-3-15-8)11-6-12(17-2)9(13)5-10(11)14/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine?
1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine has a molecular weight of 258.72 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-methylpiperazine is sourced from PubChem (CID 67104054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).