[(2-methylphenyl)methylideneamino] trifluoromethanesulfonate

C9H8F3NO3S — CID 164883767

IUPAC[(2-methylphenyl)methylideneamino] trifluoromethanesulfonate
SMILESCc1ccccc1C=NOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S/c1-7-4-2-3-5-8(7)6-13-16-17(14,15)9(10,11)12/h2-6H,1H3
InChIKeyHBEMHTQEOLCOLN-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.20
Rot. Bonds3

About [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate

[(2-methylphenyl)methylideneamino] trifluoromethanesulfonate (PubChem CID 164883767) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2-methylphenyl)methylideneamino] trifluoromethanesulfonate
PubChem CID164883767
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name[(2-methylphenyl)methylideneamino] trifluoromethanesulfonate
SMILESCc1ccccc1C=NOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3S/c1-7-4-2-3-5-8(7)6-13-16-17(14,15)9(10,11)12/h2-6H,1H3
InChIKeyHBEMHTQEOLCOLN-UHFFFAOYSA-N
XLogP2.20
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.20
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'}

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Related Compounds

N-((2-methylphenyl)methylidene)hydroxylamine
CID 6904185
N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
CID 6868090
2-Methyl-benzaldoxime
CID 102401
Benzaldehyde, o-trifluoromethyl-, oxime, sodium salt
CID 23704122
N-[(1E)-1-(hydroxyimino)-2-methylpropan-2-yl]-N-{(Z)-[2-(trifluoromethyl)phenyl]methylidene}amine oxide
CID 6883538
(E)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-methoxymethanimine
CID 23499558
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfonamide
CID 135035056
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-Fluorobenzylidene)methanesulfonamide
CID 9581565
N-(4-Trifluoromethylbenzylidene)methanesulfonamide
CID 9581578

Frequently Asked Questions

What is the IUPAC name of [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate?
The IUPAC name of [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate (CID 164883767) is [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate.
What is the SMILES notation for [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate?
The canonical SMILES for [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate is Cc1ccccc1C=NOS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate?
The InChIKey is HBEMHTQEOLCOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-7-4-2-3-5-8(7)6-13-16-17(14,15)9(10,11)12/h2-6H,1H3.
What are the key properties of [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate?
[(2-methylphenyl)methylideneamino] trifluoromethanesulfonate has a molecular weight of 267.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylphenyl)methylideneamino] trifluoromethanesulfonate is sourced from PubChem (CID 164883767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).