1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone

C12H17F6NOS — CID 71875578

IUPAC1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
SMILESCC(C)(C)SCC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C12H17F6NOS/c1-9(2,3)21-6-8(20)19-5-4-10(7-19,11(13,14)15)12(16,17)18/h4-7H2,1-3H3
InChIKeyOMCLSQIHEJYYIJ-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.86
Rot. Bonds2

About 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone

1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone (PubChem CID 71875578) has the molecular formula C12H17F6NOS and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone.

Molecular Properties

Compound Name1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
PubChem CID71875578
Molecular FormulaC12H17F6NOS
Molecular Weight337.33 g/mol
Exact Mass337.09
IUPAC Name1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
SMILESCC(C)(C)SCC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C12H17F6NOS/c1-9(2,3)21-6-8(20)19-5-4-10(7-19,11(13,14)15)12(16,17)18/h4-7H2,1-3H3
InChIKeyOMCLSQIHEJYYIJ-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone?
The IUPAC name of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone (CID 71875578) is 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone.
What is the SMILES notation for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone?
The canonical SMILES for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone is CC(C)(C)SCC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone?
The InChIKey is OMCLSQIHEJYYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NOS/c1-9(2,3)21-6-8(20)19-5-4-10(7-19,11(13,14)15)12(16,17)18/h4-7H2,1-3H3.
What are the key properties of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone?
1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone has a molecular weight of 337.33 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone is sourced from PubChem (CID 71875578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).