2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine

C9H17F3N2S — CID 83824990

IUPAC2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
SMILESCC(CN)N(CC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H17F3N2S/c1-7(4-13)14(6-9(10,11)12)8-2-3-15-5-8/h7-8H,2-6,13H2,1H3
InChIKeyLNVJRONNKPAJBF-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.70
Rot. Bonds4

About 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine

2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine (PubChem CID 83824990) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
PubChem CID83824990
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
SMILESCC(CN)N(CC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H17F3N2S/c1-7(4-13)14(6-9(10,11)12)8-2-3-15-5-8/h7-8H,2-6,13H2,1H3
InChIKeyLNVJRONNKPAJBF-UHFFFAOYSA-N
XLogP1.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine?
The IUPAC name of 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine (CID 83824990) is 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine is CC(CN)N(CC(F)(F)F)C1CCSC1.
What is the InChIKey of 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine?
The InChIKey is LNVJRONNKPAJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-7(4-13)14(6-9(10,11)12)8-2-3-15-5-8/h7-8H,2-6,13H2,1H3.
What are the key properties of 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine?
2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine has a molecular weight of 242.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(thiolan-3-yl)-2-N-(2,2,2-trifluoroethyl)propane-1,2-diamine is sourced from PubChem (CID 83824990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).