2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine

C15H20F4N2O3S — CID 119970100

IUPAC2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C15H20F4N2O3S/c1-11-8-20-5-6-21(11)25(22,23)13-4-2-3-12(7-13)9-24-10-15(18,19)14(16)17/h2-4,7,11,14,20H,5-6,8-10H2,1H3
InChIKeyRFPWKALFEYHBSG-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.09
Rot. Bonds7

About 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine

2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine (PubChem CID 119970100) has the molecular formula C15H20F4N2O3S and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine
PubChem CID119970100
Molecular FormulaC15H20F4N2O3S
Molecular Weight384.40 g/mol
Exact Mass384.11
IUPAC Name2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C15H20F4N2O3S/c1-11-8-20-5-6-21(11)25(22,23)13-4-2-3-12(7-13)9-24-10-15(18,19)14(16)17/h2-4,7,11,14,20H,5-6,8-10H2,1H3
InChIKeyRFPWKALFEYHBSG-UHFFFAOYSA-N
XLogP2.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine?
The IUPAC name of 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine (CID 119970100) is 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine?
The canonical SMILES for 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine is CC1CNCCN1S(=O)(=O)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine?
The InChIKey is RFPWKALFEYHBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4N2O3S/c1-11-8-20-5-6-21(11)25(22,23)13-4-2-3-12(7-13)9-24-10-15(18,19)14(16)17/h2-4,7,11,14,20H,5-6,8-10H2,1H3.
What are the key properties of 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine?
2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine has a molecular weight of 384.40 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 119970100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).