N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine

C13H25F3N2S — CID 116615420

IUPACN'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
SMILESCN(CCCNCCSC(F)(F)F)C1CCCCC1
InChIInChI=1S/C13H25F3N2S/c1-18(12-6-3-2-4-7-12)10-5-8-17-9-11-19-13(14,15)16/h12,17H,2-11H2,1H3
InChIKeyRHZKBNLXSDGQLJ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.48
Rot. Bonds8

About N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine

N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine (PubChem CID 116615420) has the molecular formula C13H25F3N2S and a molecular weight of 298.42 g/mol. Its IUPAC name is N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
PubChem CID116615420
Molecular FormulaC13H25F3N2S
Molecular Weight298.42 g/mol
Exact Mass298.17
IUPAC NameN'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
SMILESCN(CCCNCCSC(F)(F)F)C1CCCCC1
InChIInChI=1S/C13H25F3N2S/c1-18(12-6-3-2-4-7-12)10-5-8-17-9-11-19-13(14,15)16/h12,17H,2-11H2,1H3
InChIKeyRHZKBNLXSDGQLJ-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.48
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'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine (CID 116615420) is N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine is CN(CCCNCCSC(F)(F)F)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
The InChIKey is RHZKBNLXSDGQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2S/c1-18(12-6-3-2-4-7-12)10-5-8-17-9-11-19-13(14,15)16/h12,17H,2-11H2,1H3.
What are the key properties of N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine?
N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine has a molecular weight of 298.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 116615420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).