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

C11H14F8N2 — CID 155372987

IUPAC1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine
SMILESC=C(C)[C@@](F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H14F8N2/c1-7(2)9(13,10(14,15)16)8(12)20-3-5-21(6-4-20)11(17,18)19/h8H,1,3-6H2,2H3/t8?,9-/m1/s1
InChIKeyVHNJEDWJUQKPPX-YGPZHTELSA-N
MW326.23 g/mol
LogP3.27
Rot. Bonds3

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

1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine (PubChem CID 155372987) has the molecular formula C11H14F8N2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine
PubChem CID155372987
Molecular FormulaC11H14F8N2
Molecular Weight326.23 g/mol
Exact Mass326.10
IUPAC Name1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine
SMILESC=C(C)[C@@](F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H14F8N2/c1-7(2)9(13,10(14,15)16)8(12)20-3-5-21(6-4-20)11(17,18)19/h8H,1,3-6H2,2H3/t8?,9-/m1/s1
InChIKeyVHNJEDWJUQKPPX-YGPZHTELSA-N
XLogP3.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.27
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-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine (CID 155372987) is 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine is C=C(C)[C@@](F)(C(F)N1CCN(C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine?
The InChIKey is VHNJEDWJUQKPPX-YGPZHTELSA-N. The full InChI is InChI=1S/C11H14F8N2/c1-7(2)9(13,10(14,15)16)8(12)20-3-5-21(6-4-20)11(17,18)19/h8H,1,3-6H2,2H3/t8?,9-/m1/s1.
What are the key properties of 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine?
1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine has a molecular weight of 326.23 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 155372987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).