1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine

C13H23F3N2S — CID 103778106

IUPAC1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2S/c1-11(2)3-7-18-8-4-12(5-9-18)17-6-10-19-13(14,15)16/h3,12,17H,4-10H2,1-2H3
InChIKeyAVSSBUFCIQWORQ-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.26
Rot. Bonds6

About 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine

1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine (PubChem CID 103778106) has the molecular formula C13H23F3N2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine
PubChem CID103778106
Molecular FormulaC13H23F3N2S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC Name1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine
SMILESCC(C)=CCN1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2S/c1-11(2)3-7-18-8-4-12(5-9-18)17-6-10-19-13(14,15)16/h3,12,17H,4-10H2,1-2H3
InChIKeyAVSSBUFCIQWORQ-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbut-2-enyl)-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43755088
1-(3-methylbut-2-enyl)-N-(3,3,3-trifluoropropyl)piperidin-4-amine
CID 63226114
1-(3-methylbut-2-enyl)-N-(4,4,4-trifluorobutyl)piperidin-4-amine
CID 81343467
1-(3-methylbut-2-enyl)-N-(2,2,3,3-tetrafluoropropyl)piperidin-4-amine
CID 103529443
1-(3-methylbut-2-enyl)-N-(4,4,4-trifluorobutan-2-yl)piperidin-4-amine
CID 103782629
N-(2-prop-2-enylsulfanylethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 103914417
N-(3-methylbut-2-enyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 113825715
N-(2,2-difluoroethyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 115405685
1-(3-methylbut-2-enyl)-N-(5,5,5-trifluoropentyl)piperidin-4-amine
CID 115516869
1-(3-methylbut-2-enyl)-N-(2-methyl-3-methylsulfanylpropyl)piperidin-4-amine
CID 63982568
1-(3-methylbut-2-enyl)-N-(2-methylsulfanylethyl)piperidin-4-amine
CID 63982662
1-(3-methylbut-2-enyl)-N-(3-methylsulfanylpropyl)piperidin-4-amine
CID 63982728

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine?
The IUPAC name of 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine (CID 103778106) is 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine is CC(C)=CCN1CCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine?
The InChIKey is AVSSBUFCIQWORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2S/c1-11(2)3-7-18-8-4-12(5-9-18)17-6-10-19-13(14,15)16/h3,12,17H,4-10H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine?
1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine has a molecular weight of 296.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-amine is sourced from PubChem (CID 103778106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).