4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid

C15H16F7NO4S — CID 122424210

IUPAC4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1C(F)F)C(F)(F)C1CCNCC1
InChIInChI=1S/C13H15F4NO2S.C2HF3O2/c14-12(15)10-3-1-2-4-11(10)21(19,20)13(16,17)9-5-7-18-8-6-9;3-2(4,5)1(6)7/h1-4,9,12,18H,5-8H2;(H,6,7)
InChIKeyKSCMVOQFKWKTPQ-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.62
Rot. Bonds4

About 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid

4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 122424210) has the molecular formula C15H16F7NO4S and a molecular weight of 439.35 g/mol. Its IUPAC name is 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID122424210
Molecular FormulaC15H16F7NO4S
Molecular Weight439.35 g/mol
Exact Mass439.07
IUPAC Name4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1C(F)F)C(F)(F)C1CCNCC1
InChIInChI=1S/C13H15F4NO2S.C2HF3O2/c14-12(15)10-3-1-2-4-11(10)21(19,20)13(16,17)9-5-7-18-8-6-9;3-2(4,5)1(6)7/h1-4,9,12,18H,5-8H2;(H,6,7)
InChIKeyKSCMVOQFKWKTPQ-UHFFFAOYSA-N
XLogP3.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid (CID 122424210) is 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1C(F)F)C(F)(F)C1CCNCC1.
What is the InChIKey of 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is KSCMVOQFKWKTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2S.C2HF3O2/c14-12(15)10-3-1-2-4-11(10)21(19,20)13(16,17)9-5-7-18-8-6-9;3-2(4,5)1(6)7/h1-4,9,12,18H,5-8H2;(H,6,7).
What are the key properties of 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid?
4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 439.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethyl)phenyl]sulfonyl-difluoromethyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122424210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).