4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine

C15H15F4N3O3S — CID 133281908

IUPAC4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine
SMILESO=S(=O)(c1cc(F)ccc1N1CCOC(Cn2cccn2)C1)C(F)(F)F
InChIInChI=1S/C15H15F4N3O3S/c16-11-2-3-13(14(8-11)26(23,24)15(17,18)19)21-6-7-25-12(9-21)10-22-5-1-4-20-22/h1-5,8,12H,6-7,9-10H2
InChIKeyQHNXYJAADJHIAC-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.22
Rot. Bonds4

About 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine

4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine (PubChem CID 133281908) has the molecular formula C15H15F4N3O3S and a molecular weight of 393.36 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine
PubChem CID133281908
Molecular FormulaC15H15F4N3O3S
Molecular Weight393.36 g/mol
Exact Mass393.08
IUPAC Name4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine
SMILESO=S(=O)(c1cc(F)ccc1N1CCOC(Cn2cccn2)C1)C(F)(F)F
InChIInChI=1S/C15H15F4N3O3S/c16-11-2-3-13(14(8-11)26(23,24)15(17,18)19)21-6-7-25-12(9-21)10-22-5-1-4-20-22/h1-5,8,12H,6-7,9-10H2
InChIKeyQHNXYJAADJHIAC-UHFFFAOYSA-N
XLogP2.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine?
The IUPAC name of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine (CID 133281908) is 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine is O=S(=O)(c1cc(F)ccc1N1CCOC(Cn2cccn2)C1)C(F)(F)F.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine?
The InChIKey is QHNXYJAADJHIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O3S/c16-11-2-3-13(14(8-11)26(23,24)15(17,18)19)21-6-7-25-12(9-21)10-22-5-1-4-20-22/h1-5,8,12H,6-7,9-10H2.
What are the key properties of 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine?
4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine has a molecular weight of 393.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-2-(pyrazol-1-ylmethyl)morpholine is sourced from PubChem (CID 133281908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).