(NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide

C13H16F3NOS — CID 90414196

IUPAC(NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(F)(F)c1ccc(/C=N/[S@](=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H16F3NOS/c1-12(2,3)19(18)17-8-9-5-6-10(7-11(9)14)13(4,15)16/h5-8H,1-4H3/b17-8+/t19-/m1/s1
InChIKeyBPUITVKEWCMEFS-QGCWPSNUSA-N
MW291.34 g/mol
LogP3.82
Rot. Bonds3

About (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 90414196) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID90414196
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name(NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(F)(F)c1ccc(/C=N/[S@](=O)C(C)(C)C)c(F)c1
InChIInChI=1S/C13H16F3NOS/c1-12(2,3)19(18)17-8-9-5-6-10(7-11(9)14)13(4,15)16/h5-8H,1-4H3/b17-8+/t19-/m1/s1
InChIKeyBPUITVKEWCMEFS-QGCWPSNUSA-N
XLogP3.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 90414196) is (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(F)(F)c1ccc(/C=N/[S@](=O)C(C)(C)C)c(F)c1.
What is the InChIKey of (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is BPUITVKEWCMEFS-QGCWPSNUSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-12(2,3)19(18)17-8-9-5-6-10(7-11(9)14)13(4,15)16/h5-8H,1-4H3/b17-8+/t19-/m1/s1.
What are the key properties of (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 291.34 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[4-(1,1-difluoroethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90414196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).