[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine

C9H6F3NO2S — CID 102398333

IUPAC[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine
SMILESN=C=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-4,6,13H
InChIKeyHNAGTXBWVMONQX-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.28
Rot. Bonds1

About [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine

[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine (PubChem CID 102398333) has the molecular formula C9H6F3NO2S and a molecular weight of 249.21 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine
PubChem CID102398333
Molecular FormulaC9H6F3NO2S
Molecular Weight249.21 g/mol
Exact Mass249.01
IUPAC Name[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine
SMILESN=C=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-4,6,13H
InChIKeyHNAGTXBWVMONQX-UHFFFAOYSA-N
XLogP0.28
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-(Trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methylideneazanide
CID 139242771
[4-(Trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine
CID 101004129

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine?
The IUPAC name of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine (CID 102398333) is [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine.
What is the SMILES notation for [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine?
The canonical SMILES for [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine is N=C=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine?
The InChIKey is HNAGTXBWVMONQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-4,6,13H.
What are the key properties of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine?
[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine has a molecular weight of 249.21 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine is sourced from PubChem (CID 102398333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).