N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide

C19H29BrF3NO2SSi — CID 86650272

IUPACN-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C(c1cc(Br)ccc1F)C(F)(F)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29BrF3NO2SSi/c1-17(2,3)27(25)24-16(14-11-13(20)9-10-15(14)21)19(22,23)12-26-28(7,8)18(4,5)6/h9-11H,12H2,1-8H3
InChIKeyOKOVKHGBRBHJBY-UHFFFAOYSA-N
MW500.50 g/mol
LogP6.50
Rot. Bonds6

About N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide

N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide (PubChem CID 86650272) has the molecular formula C19H29BrF3NO2SSi and a molecular weight of 500.50 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide
PubChem CID86650272
Molecular FormulaC19H29BrF3NO2SSi
Molecular Weight500.50 g/mol
Exact Mass499.08
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=C(c1cc(Br)ccc1F)C(F)(F)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29BrF3NO2SSi/c1-17(2,3)27(25)24-16(14-11-13(20)9-10-15(14)21)19(22,23)12-26-28(7,8)18(4,5)6/h9-11H,12H2,1-8H3
InChIKeyOKOVKHGBRBHJBY-UHFFFAOYSA-N
XLogP6.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
CID 87096337
ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
CID 86651223
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58579495
(R)-N-[1-(5-bromo-2-chlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 118305806
(NE,S)-N-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-ylidene]-2-methylpropane-2-sulfinamide
CID 90089971
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063
(2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 172790117
N-[1-(5-bromo-2-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylsulfanyl]oxan-4-yl]ethylidene]-2-methylpropane-2-sulfinamide
CID 123222316
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916389

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide (CID 86650272) is N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=C(c1cc(Br)ccc1F)C(F)(F)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is OKOVKHGBRBHJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrF3NO2SSi/c1-17(2,3)27(25)24-16(14-11-13(20)9-10-15(14)21)19(22,23)12-26-28(7,8)18(4,5)6/h9-11H,12H2,1-8H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide?
N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 500.50 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86650272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).