[[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate

C9H5F3N2O3S — CID 54184839

IUPAC[[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate
SMILESN#CC(=NOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-14-8(6-13)7-4-2-1-3-5-7/h1-5H
InChIKeyPEJLVNJVORRJOP-UHFFFAOYSA-N
MW278.21 g/mol
LogP1.78
Rot. Bonds3

About [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate

[[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate (PubChem CID 54184839) has the molecular formula C9H5F3N2O3S and a molecular weight of 278.21 g/mol. Its IUPAC name is [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate
PubChem CID54184839
Molecular FormulaC9H5F3N2O3S
Molecular Weight278.21 g/mol
Exact Mass278.00
IUPAC Name[[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate
SMILESN#CC(=NOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-14-8(6-13)7-4-2-1-3-5-7/h1-5H
InChIKeyPEJLVNJVORRJOP-UHFFFAOYSA-N
XLogP1.78
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate (CID 54184839) is [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate is N#CC(=NOS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate?
The InChIKey is PEJLVNJVORRJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-14-8(6-13)7-4-2-1-3-5-7/h1-5H.
What are the key properties of [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate?
[[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate has a molecular weight of 278.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano(phenyl)methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 54184839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).