N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide

C12H14BrF2NOS — CID 86715951

IUPACN-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C(CF)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrF2NOS/c1-12(2,3)18(17)16-11(7-14)9-6-8(13)4-5-10(9)15/h4-6H,7H2,1-3H3
InChIKeyHEQFIXDFAWOION-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.81
Rot. Bonds3

About N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide

N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 86715951) has the molecular formula C12H14BrF2NOS and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide
PubChem CID86715951
Molecular FormulaC12H14BrF2NOS
Molecular Weight338.22 g/mol
Exact Mass336.99
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C(CF)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrF2NOS/c1-12(2,3)18(17)16-11(7-14)9-6-8(13)4-5-10(9)15/h4-6H,7H2,1-3H3
InChIKeyHEQFIXDFAWOION-UHFFFAOYSA-N
XLogP3.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.81
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-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide (CID 86715951) is N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=C(CF)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HEQFIXDFAWOION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NOS/c1-12(2,3)18(17)16-11(7-14)9-6-8(13)4-5-10(9)15/h4-6H,7H2,1-3H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide?
N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 338.22 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)-2-fluoroethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86715951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).