N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine

C11H23F2N3O2S — CID 107494371

IUPACN'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
SMILESCS(=O)(=O)N1CCCC(CN(CCN)CC(F)F)C1
InChIInChI=1S/C11H23F2N3O2S/c1-19(17,18)16-5-2-3-10(8-16)7-15(6-4-14)9-11(12)13/h10-11H,2-9,14H2,1H3
InChIKeyIYBMAHOHIKTMRM-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.18
Rot. Bonds7

About N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine

N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine (PubChem CID 107494371) has the molecular formula C11H23F2N3O2S and a molecular weight of 299.39 g/mol. Its IUPAC name is N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
PubChem CID107494371
Molecular FormulaC11H23F2N3O2S
Molecular Weight299.39 g/mol
Exact Mass299.15
IUPAC NameN'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
SMILESCS(=O)(=O)N1CCCC(CN(CCN)CC(F)F)C1
InChIInChI=1S/C11H23F2N3O2S/c1-19(17,18)16-5-2-3-10(8-16)7-15(6-4-14)9-11(12)13/h10-11H,2-9,14H2,1H3
InChIKeyIYBMAHOHIKTMRM-UHFFFAOYSA-N
XLogP0.18
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine (CID 107494371) is N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine is CS(=O)(=O)N1CCCC(CN(CCN)CC(F)F)C1.
What is the InChIKey of N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is IYBMAHOHIKTMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F2N3O2S/c1-19(17,18)16-5-2-3-10(8-16)7-15(6-4-14)9-11(12)13/h10-11H,2-9,14H2,1H3.
What are the key properties of N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine?
N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 299.39 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-difluoroethyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 107494371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).