(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C12H13BrF3NOS — CID 171666358

IUPAC(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-4-5-9(6-10(8)13)12(14,15)16/h4-7H,1-3H3/b17-7+/t19-/m1/s1
InChIKeyPADHGPNRDRZFOB-BKMCDNFVSA-N
MW356.21 g/mol
LogP4.35
Rot. Bonds2

About (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 171666358) has the molecular formula C12H13BrF3NOS and a molecular weight of 356.21 g/mol. Its IUPAC name is (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID171666358
Molecular FormulaC12H13BrF3NOS
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC Name(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-4-5-9(6-10(8)13)12(14,15)16/h4-7H,1-3H3/b17-7+/t19-/m1/s1
InChIKeyPADHGPNRDRZFOB-BKMCDNFVSA-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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Related Compounds

(R)-N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530770
N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 86615519
(R)-N-[[2-methoxy-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530942
(R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167531051
(R)-N-[(2-bromo-4-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide;sulfane
CID 160531768
N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 142728758
(NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 90414196
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992
(R)-N-[(2-bromo-5-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530767
(NE,S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 153295550
(NE,S)-N-[(3-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337443
(R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 178014108

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 171666358) is (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is PADHGPNRDRZFOB-BKMCDNFVSA-N. The full InChI is InChI=1S/C12H13BrF3NOS/c1-11(2,3)19(18)17-7-8-4-5-9(6-10(8)13)12(14,15)16/h4-7H,1-3H3/b17-7+/t19-/m1/s1.
What are the key properties of (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[2-bromo-4-(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 (NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171666358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).