N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

C13H13F6NOS — CID 86615519

IUPACN-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H13F6NOS/c1-11(2,3)22(21)20-7-8-4-5-9(12(14,15)16)6-10(8)13(17,18)19/h4-7H,1-3H3
InChIKeyFFLXYYANJFRFFF-UHFFFAOYSA-N
MW345.31 g/mol
LogP4.61
Rot. Bonds2

About N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide

N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 86615519) has the molecular formula C13H13F6NOS and a molecular weight of 345.31 g/mol. Its IUPAC name is N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID86615519
Molecular FormulaC13H13F6NOS
Molecular Weight345.31 g/mol
Exact Mass345.06
IUPAC NameN-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H13F6NOS/c1-11(2,3)22(21)20-7-8-4-5-9(12(14,15)16)6-10(8)13(17,18)19/h4-7H,1-3H3
InChIKeyFFLXYYANJFRFFF-UHFFFAOYSA-N
XLogP4.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.61
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

(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171666358
(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530732
(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-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530770
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)-2-methyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylidene]propane-2-sulfinamide
CID 171534730
(S)-N-[(2-fluoro-4-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530933
(S)-N-[(4-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 70993658
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
2-[[2,4-bis(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 86598831

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 86615519) is N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is FFLXYYANJFRFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NOS/c1-11(2,3)22(21)20-7-8-4-5-9(12(14,15)16)6-10(8)13(17,18)19/h4-7H,1-3H3.
What are the key properties of N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide?
N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 345.31 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86615519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).