N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine

C9H17F3N2S — CID 103366135

IUPACN'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine
SMILESCN(CC(CN)C(F)(F)F)C1CCSC1
InChIInChI=1S/C9H17F3N2S/c1-14(8-2-3-15-6-8)5-7(4-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyOKGFEHGPNAOYTP-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.56
Rot. Bonds4

About N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine

N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine (PubChem CID 103366135) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine
PubChem CID103366135
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC NameN'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine
SMILESCN(CC(CN)C(F)(F)F)C1CCSC1
InChIInChI=1S/C9H17F3N2S/c1-14(8-2-3-15-6-8)5-7(4-13)9(10,11)12/h7-8H,2-6,13H2,1H3
InChIKeyOKGFEHGPNAOYTP-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine (CID 103366135) is N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine is CN(CC(CN)C(F)(F)F)C1CCSC1.
What is the InChIKey of N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine?
The InChIKey is OKGFEHGPNAOYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-14(8-2-3-15-6-8)5-7(4-13)9(10,11)12/h7-8H,2-6,13H2,1H3.
What are the key properties of N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine?
N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine has a molecular weight of 242.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(thiolan-3-yl)-2-(trifluoromethyl)propane-1,3-diamine is sourced from PubChem (CID 103366135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).