2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide

C14H16F4N2O2S — CID 162557112

IUPAC2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1F)S(=O)N1CCC1
InChIInChI=1S/C14H16F4N2O2S/c1-13(2,23(22)20-6-3-7-20)12(21)19-11-5-4-9(8-10(11)15)14(16,17)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,21)
InChIKeyXRWCCVZMDFYUSM-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.93
Rot. Bonds4

About 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide

2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 162557112) has the molecular formula C14H16F4N2O2S and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID162557112
Molecular FormulaC14H16F4N2O2S
Molecular Weight352.35 g/mol
Exact Mass352.09
IUPAC Name2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1F)S(=O)N1CCC1
InChIInChI=1S/C14H16F4N2O2S/c1-13(2,23(22)20-6-3-7-20)12(21)19-11-5-4-9(8-10(11)15)14(16,17)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,21)
InChIKeyXRWCCVZMDFYUSM-UHFFFAOYSA-N
XLogP2.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 162557112) is 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1F)S(=O)N1CCC1.
What is the InChIKey of 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is XRWCCVZMDFYUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O2S/c1-13(2,23(22)20-6-3-7-20)12(21)19-11-5-4-9(8-10(11)15)14(16,17)18/h4-5,8H,3,6-7H2,1-2H3,(H,19,21).
What are the key properties of 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide?
2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 352.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ylsulfinyl)-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 162557112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).