1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine

C11H17F5N2 — CID 134531077

IUPAC1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine
SMILESC=C(C)C(F)(C(F)N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C11H17F5N2/c1-8(2)10(13,11(14,15)16)9(12)18-6-4-17(3)5-7-18/h9H,1,4-7H2,2-3H3
InChIKeyPSLPVCPPGMCYKW-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.38
Rot. Bonds3

About 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine

1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine (PubChem CID 134531077) has the molecular formula C11H17F5N2 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine
PubChem CID134531077
Molecular FormulaC11H17F5N2
Molecular Weight272.26 g/mol
Exact Mass272.13
IUPAC Name1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine
SMILESC=C(C)C(F)(C(F)N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C11H17F5N2/c1-8(2)10(13,11(14,15)16)9(12)18-6-4-17(3)5-7-18/h9H,1,4-7H2,2-3H3
InChIKeyPSLPVCPPGMCYKW-UHFFFAOYSA-N
XLogP2.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.38
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-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine?
The IUPAC name of 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine (CID 134531077) is 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine.
What is the SMILES notation for 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine?
The canonical SMILES for 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine is C=C(C)C(F)(C(F)N1CCN(C)CC1)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine?
The InChIKey is PSLPVCPPGMCYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5N2/c1-8(2)10(13,11(14,15)16)9(12)18-6-4-17(3)5-7-18/h9H,1,4-7H2,2-3H3.
What are the key properties of 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine?
1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine has a molecular weight of 272.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine is sourced from PubChem (CID 134531077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).