2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide

C12H12F6N2OS — CID 134569805

IUPAC2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
SMILESC/N=C(/Nc1cc(S(=O)CC(F)(F)F)c(C)cc1F)C(F)F
InChIInChI=1S/C12H12F6N2OS/c1-6-3-7(13)8(20-11(19-2)10(14)15)4-9(6)22(21)5-12(16,17)18/h3-4,10H,5H2,1-2H3,(H,19,20)
InChIKeyKUCCCPARMQEAIA-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.51
Rot. Bonds4

About 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide

2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide (PubChem CID 134569805) has the molecular formula C12H12F6N2OS and a molecular weight of 346.30 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
PubChem CID134569805
Molecular FormulaC12H12F6N2OS
Molecular Weight346.30 g/mol
Exact Mass346.06
IUPAC Name2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
SMILESC/N=C(/Nc1cc(S(=O)CC(F)(F)F)c(C)cc1F)C(F)F
InChIInChI=1S/C12H12F6N2OS/c1-6-3-7(13)8(20-11(19-2)10(14)15)4-9(6)22(21)5-12(16,17)18/h3-4,10H,5H2,1-2H3,(H,19,20)
InChIKeyKUCCCPARMQEAIA-UHFFFAOYSA-N
XLogP3.51
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide?
The IUPAC name of 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide (CID 134569805) is 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide.
What is the SMILES notation for 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide?
The canonical SMILES for 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide is C/N=C(/Nc1cc(S(=O)CC(F)(F)F)c(C)cc1F)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide?
The InChIKey is KUCCCPARMQEAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2OS/c1-6-3-7(13)8(20-11(19-2)10(14)15)4-9(6)22(21)5-12(16,17)18/h3-4,10H,5H2,1-2H3,(H,19,20).
What are the key properties of 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide?
2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide has a molecular weight of 346.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide is sourced from PubChem (CID 134569805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).