N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine

C10H20F2N2O3S — CID 55258397

IUPACN-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C10H20F2N2O3S/c1-17-7-4-13-8-9-2-5-14(6-3-9)18(15,16)10(11)12/h9-10,13H,2-8H2,1H3
InChIKeyNBUDGYMEHLLDNR-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.49
Rot. Bonds7

About N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine

N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine (PubChem CID 55258397) has the molecular formula C10H20F2N2O3S and a molecular weight of 286.34 g/mol. Its IUPAC name is N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine
PubChem CID55258397
Molecular FormulaC10H20F2N2O3S
Molecular Weight286.34 g/mol
Exact Mass286.12
IUPAC NameN-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C10H20F2N2O3S/c1-17-7-4-13-8-9-2-5-14(6-3-9)18(15,16)10(11)12/h9-10,13H,2-8H2,1H3
InChIKeyNBUDGYMEHLLDNR-UHFFFAOYSA-N
XLogP0.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine (CID 55258397) is N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine is COCCNCC1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is NBUDGYMEHLLDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F2N2O3S/c1-17-7-4-13-8-9-2-5-14(6-3-9)18(15,16)10(11)12/h9-10,13H,2-8H2,1H3.
What are the key properties of N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 286.34 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 55258397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).