1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine

C12H22F2N2 — CID 163412861

IUPAC1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine
SMILESC=C(C)C(F)(C(F)CC)N1CCN(C)CC1
InChIInChI=1S/C12H22F2N2/c1-5-11(13)12(14,10(2)3)16-8-6-15(4)7-9-16/h11H,2,5-9H2,1,3-4H3
InChIKeyABXGKASIVABRLU-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.22
Rot. Bonds4

About 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine

1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine (PubChem CID 163412861) has the molecular formula C12H22F2N2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine
PubChem CID163412861
Molecular FormulaC12H22F2N2
Molecular Weight232.32 g/mol
Exact Mass232.18
IUPAC Name1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine
SMILESC=C(C)C(F)(C(F)CC)N1CCN(C)CC1
InChIInChI=1S/C12H22F2N2/c1-5-11(13)12(14,10(2)3)16-8-6-15(4)7-9-16/h11H,2,5-9H2,1,3-4H3
InChIKeyABXGKASIVABRLU-UHFFFAOYSA-N
XLogP2.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine?
The IUPAC name of 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine (CID 163412861) is 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine is C=C(C)C(F)(C(F)CC)N1CCN(C)CC1.
What is the InChIKey of 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine?
The InChIKey is ABXGKASIVABRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2/c1-5-11(13)12(14,10(2)3)16-8-6-15(4)7-9-16/h11H,2,5-9H2,1,3-4H3.
What are the key properties of 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine?
1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine has a molecular weight of 232.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine is sourced from PubChem (CID 163412861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).