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

C10H15F5N2 — CID 134531053

IUPAC1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine
SMILESC=CC(F)(C(F)N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C10H15F5N2/c1-3-9(12,10(13,14)15)8(11)17-6-4-16(2)5-7-17/h3,8H,1,4-7H2,2H3
InChIKeyPUXUJADXXZVETA-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.99
Rot. Bonds3

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

1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine (PubChem CID 134531053) has the molecular formula C10H15F5N2 and a molecular weight of 258.23 g/mol. Its IUPAC name is 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine
PubChem CID134531053
Molecular FormulaC10H15F5N2
Molecular Weight258.23 g/mol
Exact Mass258.12
IUPAC Name1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine
SMILESC=CC(F)(C(F)N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C10H15F5N2/c1-3-9(12,10(13,14)15)8(11)17-6-4-16(2)5-7-17/h3,8H,1,4-7H2,2H3
InChIKeyPUXUJADXXZVETA-UHFFFAOYSA-N
XLogP1.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.99
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-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine?
The IUPAC name of 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine (CID 134531053) is 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine.
What is the SMILES notation for 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine?
The canonical SMILES for 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine is C=CC(F)(C(F)N1CCN(C)CC1)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine?
The InChIKey is PUXUJADXXZVETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5N2/c1-3-9(12,10(13,14)15)8(11)17-6-4-16(2)5-7-17/h3,8H,1,4-7H2,2H3.
What are the key properties of 1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine?
1-[1,2-difluoro-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine has a molecular weight of 258.23 g/mol, XLogP of 1.99, 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-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine is sourced from PubChem (CID 134531053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).