(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C12H13F4NO2S — CID 167713078

IUPAC(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1cccc(OC(F)(F)F)c1F
InChIInChI=1S/C12H13F4NO2S/c1-11(2,3)20(18)17-7-8-5-4-6-9(10(8)13)19-12(14,15)16/h4-7H,1-3H3/t20-/m0/s1
InChIKeyFZAJSHJBXYJQNF-FQEVSTJZSA-N
MW311.30 g/mol
LogP3.61
Rot. Bonds3

About (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide

(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 167713078) has the molecular formula C12H13F4NO2S and a molecular weight of 311.30 g/mol. Its IUPAC name is (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID167713078
Molecular FormulaC12H13F4NO2S
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC Name(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N=Cc1cccc(OC(F)(F)F)c1F
InChIInChI=1S/C12H13F4NO2S/c1-11(2,3)20(18)17-7-8-5-4-6-9(10(8)13)19-12(14,15)16/h4-7H,1-3H3/t20-/m0/s1
InChIKeyFZAJSHJBXYJQNF-FQEVSTJZSA-N
XLogP3.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.61
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-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666415
N-[[3-(difluoromethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 169127067
(S)-N-[(3-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530745
(NE)-N-[(3-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89405877
(S)-N-[[2-chloro-6-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
CID 157472954
(R)-N-[(2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 131864709
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
(R)-N-[(3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167713018
(NE,R)-N-[(2-bromo-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 168987790
(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 59315508
(NE,S)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 58570940
N-[(2,6-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 123786002

Frequently Asked Questions

What is the IUPAC name of (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 167713078) is (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N=Cc1cccc(OC(F)(F)F)c1F.
What is the InChIKey of (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is FZAJSHJBXYJQNF-FQEVSTJZSA-N. The full InChI is InChI=1S/C12H13F4NO2S/c1-11(2,3)20(18)17-7-8-5-4-6-9(10(8)13)19-12(14,15)16/h4-7H,1-3H3/t20-/m0/s1.
What are the key properties of (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 311.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167713078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).