2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine

C9H18F2N2S — CID 165466981

IUPAC2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine
SMILESCN(CC1CCCS1)CC(F)(F)CN
InChIInChI=1S/C9H18F2N2S/c1-13(7-9(10,11)6-12)5-8-3-2-4-14-8/h8H,2-7,12H2,1H3
InChIKeyAXIAZLUZQZAQHJ-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.41
Rot. Bonds5

About 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine

2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine (PubChem CID 165466981) has the molecular formula C9H18F2N2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound Name2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine
PubChem CID165466981
Molecular FormulaC9H18F2N2S
Molecular Weight224.32 g/mol
Exact Mass224.12
IUPAC Name2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine
SMILESCN(CC1CCCS1)CC(F)(F)CN
InChIInChI=1S/C9H18F2N2S/c1-13(7-9(10,11)6-12)5-8-3-2-4-14-8/h8H,2-7,12H2,1H3
InChIKeyAXIAZLUZQZAQHJ-UHFFFAOYSA-N
XLogP1.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine (CID 165466981) is 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine is CN(CC1CCCS1)CC(F)(F)CN.
What is the InChIKey of 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine?
The InChIKey is AXIAZLUZQZAQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2S/c1-13(7-9(10,11)6-12)5-8-3-2-4-14-8/h8H,2-7,12H2,1H3.
What are the key properties of 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine?
2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine has a molecular weight of 224.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-methyl-N'-(thiolan-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 165466981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).