(2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine

C11H19F3N2 — CID 163486244

IUPAC(2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine
SMILESCC(C)/C=C\[C@H]1N[C@@H](C(F)(F)F)CN[C@H]1C
InChIInChI=1S/C11H19F3N2/c1-7(2)4-5-9-8(3)15-6-10(16-9)11(12,13)14/h4-5,7-10,15-16H,6H2,1-3H3/b5-4-/t8-,9+,10+/m0/s1
InChIKeyCIUBARLRUABRDJ-ARSARZMSSA-N
MW236.28 g/mol
LogP2.08
Rot. Bonds2

About (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine

(2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine (PubChem CID 163486244) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name(2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine
PubChem CID163486244
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name(2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine
SMILESCC(C)/C=C\[C@H]1N[C@@H](C(F)(F)F)CN[C@H]1C
InChIInChI=1S/C11H19F3N2/c1-7(2)4-5-9-8(3)15-6-10(16-9)11(12,13)14/h4-5,7-10,15-16H,6H2,1-3H3/b5-4-/t8-,9+,10+/m0/s1
InChIKeyCIUBARLRUABRDJ-ARSARZMSSA-N
XLogP2.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
1-[(E)-5,5,5-trifluoro-3-methylpent-2-enyl]piperazine
CID 90110608
1-(2-Fluoronona-3,6-dien-5-yl)piperazine
CID 123142512
(2S,5R)-1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-2,5-dimethylpiperazine
CID 142871687
N'-ethyl-N'-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-N-methylethane-1,2-diamine
CID 143181566
3-Methyl-1-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperazine
CID 143524161
1-[4-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 143838520
1-(4-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)piperazine
CID 154541137
1-N-(1,4-difluorocyclohexa-2,4-dien-1-yl)-2-N,2-N-diethylpropane-1,2-diamine
CID 173219290
1-(5,5,5-Trifluoro-3-methylpent-2-enyl)piperazine
CID 173538053
ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine
CID 177183491
(2R,3R)-2,3-bis(2-methylprop-1-enyl)piperazine
CID 96014881

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine?
The IUPAC name of (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine (CID 163486244) is (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine.
What is the SMILES notation for (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine?
The canonical SMILES for (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine is CC(C)/C=C\[C@H]1N[C@@H](C(F)(F)F)CN[C@H]1C.
What is the InChIKey of (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine?
The InChIKey is CIUBARLRUABRDJ-ARSARZMSSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-7(2)4-5-9-8(3)15-6-10(16-9)11(12,13)14/h4-5,7-10,15-16H,6H2,1-3H3/b5-4-/t8-,9+,10+/m0/s1.
What are the key properties of (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine?
(2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine has a molecular weight of 236.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2-methyl-3-[(Z)-3-methylbut-1-enyl]-5-(trifluoromethyl)piperazine is sourced from PubChem (CID 163486244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).