1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine

C13H13F6NO2S — CID 162538186

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine
SMILESCC(C)C1CN1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO2S/c1-7(2)11-6-20(11)23(21,22)10-4-8(12(14,15)16)3-9(5-10)13(17,18)19/h3-5,7,11H,6H2,1-2H3
InChIKeyQKSUFGAUVANUAD-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.75
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine

1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine (PubChem CID 162538186) has the molecular formula C13H13F6NO2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine
PubChem CID162538186
Molecular FormulaC13H13F6NO2S
Molecular Weight361.31 g/mol
Exact Mass361.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine
SMILESCC(C)C1CN1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO2S/c1-7(2)11-6-20(11)23(21,22)10-4-8(12(14,15)16)3-9(5-10)13(17,18)19/h3-5,7,11H,6H2,1-2H3
InChIKeyQKSUFGAUVANUAD-UHFFFAOYSA-N
XLogP3.75
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine (CID 162538186) is 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine is CC(C)C1CN1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine?
The InChIKey is QKSUFGAUVANUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2S/c1-7(2)11-6-20(11)23(21,22)10-4-8(12(14,15)16)3-9(5-10)13(17,18)19/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine?
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine has a molecular weight of 361.31 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-propan-2-ylaziridine is sourced from PubChem (CID 162538186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).