(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide

C12H13BrF3NOS — CID 87096337

IUPAC(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C(/c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C12H13BrF3NOS/c1-12(2,3)19(18)17-10(11(15)16)8-6-7(13)4-5-9(8)14/h4-6,11H,1-3H3/b17-10-
InChIKeySHUUCBJTGZSYOE-YVLHZVERSA-N
MW356.21 g/mol
LogP4.10
Rot. Bonds3

About (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide

(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 87096337) has the molecular formula C12H13BrF3NOS and a molecular weight of 356.21 g/mol. Its IUPAC name is (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
PubChem CID87096337
Molecular FormulaC12H13BrF3NOS
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC Name(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)/N=C(/c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C12H13BrF3NOS/c1-12(2,3)19(18)17-10(11(15)16)8-6-7(13)4-5-9(8)14/h4-6,11H,1-3H3/b17-10-
InChIKeySHUUCBJTGZSYOE-YVLHZVERSA-N
XLogP4.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(NZ,R)-N-[2,2-difluoro-1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 121324402
(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
CID 86651223
(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58579495
N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide
CID 86650272
(R)-N-[1-(5-bromo-2-chlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 118305806
(S)-N-[(5-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530717
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063
(NZ)-N-[1-(4-bromo-2-chlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 166458508
(S)-N-[(2-amino-5-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide
CID 125499883
(R)-N-[1-(4-bromo-2-methoxyphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 139531137

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide (CID 87096337) is (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)/N=C(/c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is SHUUCBJTGZSYOE-YVLHZVERSA-N. The full InChI is InChI=1S/C12H13BrF3NOS/c1-12(2,3)19(18)17-10(11(15)16)8-6-7(13)4-5-9(8)14/h4-6,11H,1-3H3/b17-10-.
What are the key properties of (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide?
(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 356.21 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 87096337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).