N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C12H13BrF3NOS — CID 86682267

IUPACN-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-6-9(12(14,15)16)4-5-10(8)13/h4-7H,1-3H3
InChIKeyHAKQOFBONJAOQB-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.35
Rot. Bonds2

About N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 86682267) has the molecular formula C12H13BrF3NOS and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID86682267
Molecular FormulaC12H13BrF3NOS
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-6-9(12(14,15)16)4-5-10(8)13/h4-7H,1-3H3
InChIKeyHAKQOFBONJAOQB-UHFFFAOYSA-N
XLogP4.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.35
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-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 86682267) is N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HAKQOFBONJAOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-6-9(12(14,15)16)4-5-10(8)13/h4-7H,1-3H3.
What are the key properties of N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 356.21 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86682267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).