N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

C14H17F4NOS — CID 162452478

IUPACN-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1cc(F)cc(C(F)(F)F)c1C
InChIInChI=1S/C14H17F4NOS/c1-8-11(9(2)19-21(20)13(3,4)5)6-10(15)7-12(8)14(16,17)18/h6-7H,1-5H3
InChIKeyQSDXOYXZPAXZBG-UHFFFAOYSA-N
MW323.36 g/mol
LogP4.42
Rot. Bonds2

About N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide

N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 162452478) has the molecular formula C14H17F4NOS and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID162452478
Molecular FormulaC14H17F4NOS
Molecular Weight323.36 g/mol
Exact Mass323.10
IUPAC NameN-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)c1cc(F)cc(C(F)(F)F)c1C
InChIInChI=1S/C14H17F4NOS/c1-8-11(9(2)19-21(20)13(3,4)5)6-10(15)7-12(8)14(16,17)18/h6-7H,1-5H3
InChIKeyQSDXOYXZPAXZBG-UHFFFAOYSA-N
XLogP4.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide (CID 162452478) is N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is CC(=NS(=O)C(C)(C)C)c1cc(F)cc(C(F)(F)F)c1C.
What is the InChIKey of N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is QSDXOYXZPAXZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NOS/c1-8-11(9(2)19-21(20)13(3,4)5)6-10(15)7-12(8)14(16,17)18/h6-7H,1-5H3.
What are the key properties of N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide?
N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 323.36 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-methyl-3-(trifluoromethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162452478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).