(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide

C12H14F3NO2S — CID 134586070

IUPAC(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc(OC(F)F)ccc1F
InChIInChI=1S/C12H14F3NO2S/c1-12(2,3)19(17)16-7-8-6-9(18-11(14)15)4-5-10(8)13/h4-7,11H,1-3H3/b16-7+/t19-/m1/s1
InChIKeyNMOKELFUZNFBRM-MERDRXRJSA-N
MW293.31 g/mol
LogP3.31
Rot. Bonds4

About (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 134586070) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID134586070
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/c1cc(OC(F)F)ccc1F
InChIInChI=1S/C12H14F3NO2S/c1-12(2,3)19(17)16-7-8-6-9(18-11(14)15)4-5-10(8)13/h4-7,11H,1-3H3/b16-7+/t19-/m1/s1
InChIKeyNMOKELFUZNFBRM-MERDRXRJSA-N
XLogP3.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.31
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)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 139428074
(NE)-N-[[6-bromo-2-(difluoromethoxy)-3-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 178170369
N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
(S)-N-[(4-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 70993658
3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 157062052
(R)-N-[(5-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530969
(S)-N-[(5-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150204962
(S)-N-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150635533
(R)-N-[(3-chloro-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 98010149
(NE,S)-N-[(2-bromo-5-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 71725992
N-[(2-chloro-4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337611
N-[[3-(difluoromethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 169127067

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 134586070) is (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/c1cc(OC(F)F)ccc1F.
What is the InChIKey of (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is NMOKELFUZNFBRM-MERDRXRJSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-12(2,3)19(17)16-7-8-6-9(18-11(14)15)4-5-10(8)13/h4-7,11H,1-3H3/b16-7+/t19-/m1/s1.
What are the key properties of (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 293.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134586070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).