1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine

C13H27FN2O — CID 166537116

IUPAC1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine
SMILESCC(C)C[C@@H](F)COCCN1CCN(C)CC1
InChIInChI=1S/C13H27FN2O/c1-12(2)10-13(14)11-17-9-8-16-6-4-15(3)5-7-16/h12-13H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyWJTIYYICWCZHNC-CYBMUJFWSA-N
MW246.37 g/mol
LogP1.63
Rot. Bonds7

About 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine

1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine (PubChem CID 166537116) has the molecular formula C13H27FN2O and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine
PubChem CID166537116
Molecular FormulaC13H27FN2O
Molecular Weight246.37 g/mol
Exact Mass246.21
IUPAC Name1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine
SMILESCC(C)C[C@@H](F)COCCN1CCN(C)CC1
InChIInChI=1S/C13H27FN2O/c1-12(2)10-13(14)11-17-9-8-16-6-4-15(3)5-7-16/h12-13H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyWJTIYYICWCZHNC-CYBMUJFWSA-N
XLogP1.63
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine (CID 166537116) is 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine is CC(C)C[C@@H](F)COCCN1CCN(C)CC1.
What is the InChIKey of 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine?
The InChIKey is WJTIYYICWCZHNC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H27FN2O/c1-12(2)10-13(14)11-17-9-8-16-6-4-15(3)5-7-16/h12-13H,4-11H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine?
1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine has a molecular weight of 246.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-fluoro-4-methylpentoxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 166537116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).