2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide

C12H10Cl2F3N3S — CID 123180224

IUPAC2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide
SMILESN/C(CC1C=N1)=N\c1cc(SCC(F)(F)F)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2F3N3S/c13-7-2-8(14)10(21-5-12(15,16)17)3-9(7)20-11(18)1-6-4-19-6/h2-4,6H,1,5H2,(H2,18,20)
InChIKeyBPOPUNDPGARMLS-UHFFFAOYSA-N
MW356.20 g/mol
LogP4.48
Rot. Bonds5

About 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide

2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide (PubChem CID 123180224) has the molecular formula C12H10Cl2F3N3S and a molecular weight of 356.20 g/mol. Its IUPAC name is 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide
PubChem CID123180224
Molecular FormulaC12H10Cl2F3N3S
Molecular Weight356.20 g/mol
Exact Mass354.99
IUPAC Name2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide
SMILESN/C(CC1C=N1)=N\c1cc(SCC(F)(F)F)c(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2F3N3S/c13-7-2-8(14)10(21-5-12(15,16)17)3-9(7)20-11(18)1-6-4-19-6/h2-4,6H,1,5H2,(H2,18,20)
InChIKeyBPOPUNDPGARMLS-UHFFFAOYSA-N
XLogP4.48
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide?
The IUPAC name of 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide (CID 123180224) is 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide.
What is the SMILES notation for 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide?
The canonical SMILES for 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide is N/C(CC1C=N1)=N\c1cc(SCC(F)(F)F)c(Cl)cc1Cl.
What is the InChIKey of 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide?
The InChIKey is BPOPUNDPGARMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F3N3S/c13-7-2-8(14)10(21-5-12(15,16)17)3-9(7)20-11(18)1-6-4-19-6/h2-4,6H,1,5H2,(H2,18,20).
What are the key properties of 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide?
2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide has a molecular weight of 356.20 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-azirin-2-yl)-N'-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanimidamide is sourced from PubChem (CID 123180224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).