(2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine

C11H22F2N2O3S — CID 129434741

IUPAC(2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine
SMILESC[C@@H]1CN(S(C)(=O)=O)[C@@H](C)CN1CCOCC(F)F
InChIInChI=1S/C11H22F2N2O3S/c1-9-7-15(19(3,16)17)10(2)6-14(9)4-5-18-8-11(12)13/h9-11H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyUGSFSHPVKNYFKE-ZJUUUORDSA-N
MW300.37 g/mol
LogP0.62
Rot. Bonds6

About (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine

(2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine (PubChem CID 129434741) has the molecular formula C11H22F2N2O3S and a molecular weight of 300.37 g/mol. Its IUPAC name is (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine
PubChem CID129434741
Molecular FormulaC11H22F2N2O3S
Molecular Weight300.37 g/mol
Exact Mass300.13
IUPAC Name(2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine
SMILESC[C@@H]1CN(S(C)(=O)=O)[C@@H](C)CN1CCOCC(F)F
InChIInChI=1S/C11H22F2N2O3S/c1-9-7-15(19(3,16)17)10(2)6-14(9)4-5-18-8-11(12)13/h9-11H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyUGSFSHPVKNYFKE-ZJUUUORDSA-N
XLogP0.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.62
H-Bond Donors ≤ 50
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 (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine?
The IUPAC name of (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine (CID 129434741) is (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine.
What is the SMILES notation for (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine?
The canonical SMILES for (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine is C[C@@H]1CN(S(C)(=O)=O)[C@@H](C)CN1CCOCC(F)F.
What is the InChIKey of (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine?
The InChIKey is UGSFSHPVKNYFKE-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H22F2N2O3S/c1-9-7-15(19(3,16)17)10(2)6-14(9)4-5-18-8-11(12)13/h9-11H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine?
(2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine has a molecular weight of 300.37 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-(2,2-difluoroethoxy)ethyl]-2,5-dimethyl-4-methylsulfonylpiperazine is sourced from PubChem (CID 129434741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).