1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine

C11H14F8N2 — CID 134535646

IUPAC1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine
SMILESC=C(C)C(F)(F)[C@H](N1CCN(C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H14F8N2/c1-7(2)9(12,13)8(10(14,15)16)20-3-5-21(6-4-20)11(17,18)19/h8H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyIYDOWDPXABJFJO-QMMMGPOBSA-N
MW326.23 g/mol
LogP3.27
Rot. Bonds3

About 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine

1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine (PubChem CID 134535646) has the molecular formula C11H14F8N2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine
PubChem CID134535646
Molecular FormulaC11H14F8N2
Molecular Weight326.23 g/mol
Exact Mass326.10
IUPAC Name1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine
SMILESC=C(C)C(F)(F)[C@H](N1CCN(C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H14F8N2/c1-7(2)9(12,13)8(10(14,15)16)20-3-5-21(6-4-20)11(17,18)19/h8H,1,3-6H2,2H3/t8-/m0/s1
InChIKeyIYDOWDPXABJFJO-QMMMGPOBSA-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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Related Compounds

4,4-Difluoro-1,2-dimethyl-3-methylidenepiperidine
CID 123411602
1-(1,1,1,3,3-Pentafluoro-4-methylpent-4-en-2-yl)-4-(trifluoromethyl)piperazine
CID 124118205
1-[1,2-Difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine
CID 124118224
1-(Trifluoromethyl)-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine
CID 124118227
1-(1,1,2,3,3-Pentafluoro-4-methylpent-4-enyl)-4-(trifluoromethyl)piperazine
CID 134384158
1-Methyl-4-(1,2,2-trifluoro-3-methylbut-3-enyl)piperazine
CID 134531051
1-Methyl-4-(1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl)piperazine
CID 134531063
1-[1,2-Difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-methylpiperazine
CID 134531077
1-Fluoro-4-(1,1,2,3,3-pentafluoro-4-methylpent-4-enyl)piperazine
CID 146439014
1-[(2R)-1,2-difluoro-3-methyl-2-(trifluoromethyl)but-3-enyl]-4-(trifluoromethyl)piperazine
CID 155372987
1-(3,4-Difluoro-2-methylhex-1-en-3-yl)-4-methylpiperazine
CID 163412861
1-[2-Fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine
CID 163653700

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine (CID 134535646) is 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine is C=C(C)C(F)(F)[C@H](N1CCN(C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine?
The InChIKey is IYDOWDPXABJFJO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14F8N2/c1-7(2)9(12,13)8(10(14,15)16)20-3-5-21(6-4-20)11(17,18)19/h8H,1,3-6H2,2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine?
1-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-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-[(2S)-1,1,1,3,3-pentafluoro-4-methylpent-4-en-2-yl]-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 134535646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).