1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine

C12H19F3N2 — CID 123958710

IUPAC1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine
SMILESC=C(C(=CC)CN1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-4-11(10(2)12(13,14)15)9-17-7-5-16(3)6-8-17/h4H,2,5-9H2,1,3H3
InChIKeyRLHUOCFANMPDSQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.30
Rot. Bonds3

About 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine

1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine (PubChem CID 123958710) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine
PubChem CID123958710
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine
SMILESC=C(C(=CC)CN1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2/c1-4-11(10(2)12(13,14)15)9-17-7-5-16(3)6-8-17/h4H,2,5-9H2,1,3H3
InChIKeyRLHUOCFANMPDSQ-UHFFFAOYSA-N
XLogP2.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine
CID 123342972
1-[2-Ethylidene-3-(trifluoromethyl)pent-3-enyl]-4-methylpiperazine
CID 123401847
1-(2-Fluoroethyl)-4-[[4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
CID 123443565
1-Methyl-4-[2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]piperazine
CID 123611666
1-Methyl-4-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]piperazine
CID 123679716
1-Ethyl-4-[2-(2,2,2-trifluoroethyl)but-2-enyl]piperazine
CID 123724920
1-Ethyl-4-[2-methyl-3-(trifluoromethyl)penta-2,4-dienyl]piperazine
CID 123728932
1-[2-Ethenyl-3-(trifluoromethyl)penta-2,4-dienyl]-4-ethylpiperazine
CID 123762068
1-[[3,7-Dimethyl-6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]piperazine
CID 123832271
1-[2-(3,3-Difluorobutan-2-ylidene)hex-3-enyl]-4-ethylpiperazine
CID 123900297
1-Ethyl-4-[2-methylidene-3-(trifluoromethyl)but-3-enyl]piperazine
CID 123907507
1-Methyl-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazine
CID 123945212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine?
The IUPAC name of 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine (CID 123958710) is 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine is C=C(C(=CC)CN1CCN(C)CC1)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine?
The InChIKey is RLHUOCFANMPDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-4-11(10(2)12(13,14)15)9-17-7-5-16(3)6-8-17/h4H,2,5-9H2,1,3H3.
What are the key properties of 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine?
1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine has a molecular weight of 248.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-enyl]piperazine is sourced from PubChem (CID 123958710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).