4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine

C9H17F3N2S — CID 106427284

IUPAC4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine
SMILESNC1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2S/c10-9(11,12)15-6-5-14-8-3-1-7(13)2-4-8/h7-8,14H,1-6,13H2
InChIKeyUPQKDBIARDVPBE-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.10
Rot. Bonds4

About 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine

4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine (PubChem CID 106427284) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine
PubChem CID106427284
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine
SMILESNC1CCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2S/c10-9(11,12)15-6-5-14-8-3-1-7(13)2-4-8/h7-8,14H,1-6,13H2
InChIKeyUPQKDBIARDVPBE-UHFFFAOYSA-N
XLogP2.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine (CID 106427284) is 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine is NC1CCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine?
The InChIKey is UPQKDBIARDVPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c10-9(11,12)15-6-5-14-8-3-1-7(13)2-4-8/h7-8,14H,1-6,13H2.
What are the key properties of 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine?
4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine has a molecular weight of 242.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 106427284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).