5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine

C8H17F3N2S — CID 103088956

IUPAC5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
SMILESCSCCCC(CN)NCC(F)(F)F
InChIInChI=1S/C8H17F3N2S/c1-14-4-2-3-7(5-12)13-6-8(9,10)11/h7,13H,2-6,12H2,1H3
InChIKeyNZRNKNAADILFFV-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.61
Rot. Bonds7

About 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine

5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine (PubChem CID 103088956) has the molecular formula C8H17F3N2S and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine.

Molecular Properties

Compound Name5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
PubChem CID103088956
Molecular FormulaC8H17F3N2S
Molecular Weight230.30 g/mol
Exact Mass230.11
IUPAC Name5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine
SMILESCSCCCC(CN)NCC(F)(F)F
InChIInChI=1S/C8H17F3N2S/c1-14-4-2-3-7(5-12)13-6-8(9,10)11/h7,13H,2-6,12H2,1H3
InChIKeyNZRNKNAADILFFV-UHFFFAOYSA-N
XLogP1.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.61
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 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine?
The IUPAC name of 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine (CID 103088956) is 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine.
What is the SMILES notation for 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine?
The canonical SMILES for 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine is CSCCCC(CN)NCC(F)(F)F.
What is the InChIKey of 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine?
The InChIKey is NZRNKNAADILFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2S/c1-14-4-2-3-7(5-12)13-6-8(9,10)11/h7,13H,2-6,12H2,1H3.
What are the key properties of 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine?
5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine has a molecular weight of 230.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-N-(2,2,2-trifluoroethyl)pentane-1,2-diamine is sourced from PubChem (CID 103088956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).