1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine

C14H21F3N2 — CID 90847068

IUPAC1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine
SMILESCC1CC(C(F)(F)F)=CCC=C1N1CCN(C)CC1
InChIInChI=1S/C14H21F3N2/c1-11-10-12(14(15,16)17)4-3-5-13(11)19-8-6-18(2)7-9-19/h4-5,11H,3,6-10H2,1-2H3
InChIKeyMBLFNMMTHCJJRC-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.04
Rot. Bonds1

About 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine

1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine (PubChem CID 90847068) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine
PubChem CID90847068
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine
SMILESCC1CC(C(F)(F)F)=CCC=C1N1CCN(C)CC1
InChIInChI=1S/C14H21F3N2/c1-11-10-12(14(15,16)17)4-3-5-13(11)19-8-6-18(2)7-9-19/h4-5,11H,3,6-10H2,1-2H3
InChIKeyMBLFNMMTHCJJRC-UHFFFAOYSA-N
XLogP3.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N,N'-trimethyl-N'-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine
CID 123566839
1-Methyl-4-[4-methyl-6-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine
CID 144657290
4-[(E)-but-2-en-2-yl]-1-(3-fluoro-3-methylbut-1-en-2-yl)piperidine
CID 144859662
1-[(2E)-5-(2-fluoropropan-2-yl)hepta-2,6-dien-3-yl]-4-methylpiperazine
CID 144379576

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine?
The IUPAC name of 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine (CID 90847068) is 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine?
The canonical SMILES for 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine is CC1CC(C(F)(F)F)=CCC=C1N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine?
The InChIKey is MBLFNMMTHCJJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-11-10-12(14(15,16)17)4-3-5-13(11)19-8-6-18(2)7-9-19/h4-5,11H,3,6-10H2,1-2H3.
What are the key properties of 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine?
1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine has a molecular weight of 274.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[7-methyl-5-(trifluoromethyl)cyclohepta-1,4-dien-1-yl]piperazine is sourced from PubChem (CID 90847068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).