[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate

C9H5Cl3F3NO3S — CID 87526373

IUPAC[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
SMILESO=S(=O)(ON=C(c1ccccc1)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl3F3NO3S/c10-9(11,12)20(17,18)19-16-7(8(13,14)15)6-4-2-1-3-5-6/h1-5H
InChIKeyBBCBLIKAZMOTQC-UHFFFAOYSA-N
MW370.56 g/mol
LogP3.63
Rot. Bonds3

About [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate

[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate (PubChem CID 87526373) has the molecular formula C9H5Cl3F3NO3S and a molecular weight of 370.56 g/mol. Its IUPAC name is [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate.

Molecular Properties

Compound Name[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
PubChem CID87526373
Molecular FormulaC9H5Cl3F3NO3S
Molecular Weight370.56 g/mol
Exact Mass368.90
IUPAC Name[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
SMILESO=S(=O)(ON=C(c1ccccc1)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl3F3NO3S/c10-9(11,12)20(17,18)19-16-7(8(13,14)15)6-4-2-1-3-5-6/h1-5H
InChIKeyBBCBLIKAZMOTQC-UHFFFAOYSA-N
XLogP3.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate?
The IUPAC name of [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate (CID 87526373) is [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate.
What is the SMILES notation for [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate?
The canonical SMILES for [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate is O=S(=O)(ON=C(c1ccccc1)C(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate?
The InChIKey is BBCBLIKAZMOTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3F3NO3S/c10-9(11,12)20(17,18)19-16-7(8(13,14)15)6-4-2-1-3-5-6/h1-5H.
What are the key properties of [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate?
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate has a molecular weight of 370.56 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate is sourced from PubChem (CID 87526373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).