(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine

C12H17FN2O — CID 67332275

IUPAC(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
SMILESCOc1ccc(N2CCN[C@H](C)C2)cc1F
InChIInChI=1S/C12H17FN2O/c1-9-8-15(6-5-14-9)10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyWMOURDOCQRWVJU-SECBINFHSA-N
MW224.28 g/mol
LogP1.63
Rot. Bonds2

About (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine

(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine (PubChem CID 67332275) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
PubChem CID67332275
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
SMILESCOc1ccc(N2CCN[C@H](C)C2)cc1F
InChIInChI=1S/C12H17FN2O/c1-9-8-15(6-5-14-9)10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyWMOURDOCQRWVJU-SECBINFHSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine?
The IUPAC name of (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine (CID 67332275) is (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine?
The canonical SMILES for (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine is COc1ccc(N2CCN[C@H](C)C2)cc1F.
What is the InChIKey of (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine?
The InChIKey is WMOURDOCQRWVJU-SECBINFHSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-9-8-15(6-5-14-9)10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine?
(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine has a molecular weight of 224.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine is sourced from PubChem (CID 67332275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).