(NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide

C12H13BrF3NO2S — CID 178170369

IUPAC(NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1c(Br)ccc(F)c1OC(F)F
InChIInChI=1S/C12H13BrF3NO2S/c1-12(2,3)20(18)17-6-7-8(13)4-5-9(14)10(7)19-11(15)16/h4-6,11H,1-3H3/b17-6+
InChIKeyUZBWHBPPEIAEAB-UBKPWBPPSA-N
MW372.21 g/mol
LogP4.07
Rot. Bonds4

About (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 178170369) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID178170369
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name(NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C/c1c(Br)ccc(F)c1OC(F)F
InChIInChI=1S/C12H13BrF3NO2S/c1-12(2,3)20(18)17-6-7-8(13)4-5-9(14)10(7)19-11(15)16/h4-6,11H,1-3H3/b17-6+
InChIKeyUZBWHBPPEIAEAB-UBKPWBPPSA-N
XLogP4.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134586070
N-[(2,6-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 123786002
(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530717
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992
N-[(2-bromo-6-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 172724895
(NE)-N-[(2-bromo-6-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167527143
(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 153295550
(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 139428074
(NZ,R)-N-[4-(difluoromethoxy)-5-fluoro-2,3-dihydroinden-1-ylidene]-2-methylpropane-2-sulfinamide
CID 176861733
(R)-N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530770
N-[[2-(difluoromethoxy)pyrimidin-5-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 162509680
(R)-N-[(4-bromo-3-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530704

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 178170369) is (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C/c1c(Br)ccc(F)c1OC(F)F.
What is the InChIKey of (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is UZBWHBPPEIAEAB-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c1-12(2,3)20(18)17-6-7-8(13)4-5-9(14)10(7)19-11(15)16/h4-6,11H,1-3H3/b17-6+.
What are the key properties of (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 372.21 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 178170369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).