N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide

C11H8Cl2F6N2S — CID 134569678

IUPACN-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide
SMILESC/N=C(/Nc1cc(SCC(F)(F)F)c(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H8Cl2F6N2S/c1-20-9(11(17,18)19)21-7-3-8(6(13)2-5(7)12)22-4-10(14,15)16/h2-3H,4H2,1H3,(H,20,21)
InChIKeyBKJCJZXBMHWBQF-UHFFFAOYSA-N
MW385.16 g/mol
LogP5.65
Rot. Bonds3

About N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide

N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide (PubChem CID 134569678) has the molecular formula C11H8Cl2F6N2S and a molecular weight of 385.16 g/mol. Its IUPAC name is N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide
PubChem CID134569678
Molecular FormulaC11H8Cl2F6N2S
Molecular Weight385.16 g/mol
Exact Mass383.97
IUPAC NameN-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide
SMILESC/N=C(/Nc1cc(SCC(F)(F)F)c(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C11H8Cl2F6N2S/c1-20-9(11(17,18)19)21-7-3-8(6(13)2-5(7)12)22-4-10(14,15)16/h2-3H,4H2,1H3,(H,20,21)
InChIKeyBKJCJZXBMHWBQF-UHFFFAOYSA-N
XLogP5.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.16
LogP ≤ 55.65
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 N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The IUPAC name of N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide (CID 134569678) is N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide.
What is the SMILES notation for N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The canonical SMILES for N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide is C/N=C(/Nc1cc(SCC(F)(F)F)c(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The InChIKey is BKJCJZXBMHWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F6N2S/c1-20-9(11(17,18)19)21-7-3-8(6(13)2-5(7)12)22-4-10(14,15)16/h2-3H,4H2,1H3,(H,20,21).
What are the key properties of N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide?
N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide has a molecular weight of 385.16 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide is sourced from PubChem (CID 134569678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).