[[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate

C9H5F6NO3S — CID 164883771

IUPAC[[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate
SMILESO=S(=O)(ON=Cc1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F6NO3S/c10-8(11,12)7-4-2-1-3-6(7)5-16-19-20(17,18)9(13,14)15/h1-5H
InChIKeyOAABUEBFPXCXDZ-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.91
Rot. Bonds3

About [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate

[[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate (PubChem CID 164883771) has the molecular formula C9H5F6NO3S and a molecular weight of 321.20 g/mol. Its IUPAC name is [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate
PubChem CID164883771
Molecular FormulaC9H5F6NO3S
Molecular Weight321.20 g/mol
Exact Mass320.99
IUPAC Name[[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate
SMILESO=S(=O)(ON=Cc1ccccc1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F6NO3S/c10-8(11,12)7-4-2-1-3-6(7)5-16-19-20(17,18)9(13,14)15/h1-5H
InChIKeyOAABUEBFPXCXDZ-UHFFFAOYSA-N
XLogP2.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
CID 6868090
[N(E),S(S)]-N-phenylmethyleneperfluorobutanesulfinamide
CID 138395047
Benzaldehyde, o-trifluoromethyl-, oxime, sodium salt
CID 23704122
(S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 125477285
(E)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methoxymethanimine
CID 23499558
2-(Trifluoromethyl)benzenecarbaldehyde oxime
CID 1617338
(NZ)-N-[[2-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 5553855
(NE)-N-benzylidene-1,1,1-trifluoromethanesulfonamide
CID 13678597
N-(4-Trifluoromethylbenzylidene)methanesulfonamide
CID 9581578
Trifluoromethanesulfonate;1-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolidin-1-ium
CID 11100894
Benzylidene(dimethyl)azanium;trifluoromethanesulfonate
CID 11961688
[(2E)-1-phenyl-2-(trifluoromethylsulfonylimino)ethylidene]rhodium
CID 134964459

Frequently Asked Questions

What is the IUPAC name of [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate?
The IUPAC name of [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate (CID 164883771) is [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate.
What is the SMILES notation for [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate?
The canonical SMILES for [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate is O=S(=O)(ON=Cc1ccccc1C(F)(F)F)C(F)(F)F.
What is the InChIKey of [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate?
The InChIKey is OAABUEBFPXCXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO3S/c10-8(11,12)7-4-2-1-3-6(7)5-16-19-20(17,18)9(13,14)15/h1-5H.
What are the key properties of [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate?
[[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate has a molecular weight of 321.20 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(trifluoromethyl)phenyl]methylideneamino] trifluoromethanesulfonate is sourced from PubChem (CID 164883771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).