4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine

C13H17F2NO3S — CID 162552920

IUPAC4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine
SMILESCc1cc(C(C)(F)F)cc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C13H17F2NO3S/c1-10-7-11(13(2,14)15)9-12(8-10)20(17,18)16-3-5-19-6-4-16/h7-9H,3-6H2,1-2H3
InChIKeyVHPHFMLBZNIAOC-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.13
Rot. Bonds3

About 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine

4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine (PubChem CID 162552920) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine
PubChem CID162552920
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine
SMILESCc1cc(C(C)(F)F)cc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C13H17F2NO3S/c1-10-7-11(13(2,14)15)9-12(8-10)20(17,18)16-3-5-19-6-4-16/h7-9H,3-6H2,1-2H3
InChIKeyVHPHFMLBZNIAOC-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine (CID 162552920) is 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine is Cc1cc(C(C)(F)F)cc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine?
The InChIKey is VHPHFMLBZNIAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c1-10-7-11(13(2,14)15)9-12(8-10)20(17,18)16-3-5-19-6-4-16/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine?
4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine has a molecular weight of 305.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)-5-methylphenyl]sulfonylmorpholine is sourced from PubChem (CID 162552920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).