N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine

C12H23F3N2S — CID 116616239

IUPACN-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCCN1CCSC(F)(F)F
InChIInChI=1S/C12H23F3N2S/c1-2-6-16-10-11-5-3-4-7-17(11)8-9-18-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyMNNHOOHHPKMVGQ-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.09
Rot. Bonds7

About N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine (PubChem CID 116616239) has the molecular formula C12H23F3N2S and a molecular weight of 284.39 g/mol. Its IUPAC name is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine
PubChem CID116616239
Molecular FormulaC12H23F3N2S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCCN1CCSC(F)(F)F
InChIInChI=1S/C12H23F3N2S/c1-2-6-16-10-11-5-3-4-7-17(11)8-9-18-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyMNNHOOHHPKMVGQ-UHFFFAOYSA-N
XLogP3.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine (CID 116616239) is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine is CCCNCC1CCCCN1CCSC(F)(F)F.
What is the InChIKey of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine?
The InChIKey is MNNHOOHHPKMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2S/c1-2-6-16-10-11-5-3-4-7-17(11)8-9-18-12(13,14)15/h11,16H,2-10H2,1H3.
What are the key properties of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine?
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine has a molecular weight of 284.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 116616239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).