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

C9H8F3NO2S — CID 101004129

IUPAC[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine
SMILESNC=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-6H,13H2/b7-5-,8-6+
InChIKeyJGUVFTWMMYITKQ-CGXWXWIYSA-N
MW251.23 g/mol
LogP0.06
Rot. Bonds1

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

[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine (PubChem CID 101004129) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine
PubChem CID101004129
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine
SMILESNC=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-6H,13H2/b7-5-,8-6+
InChIKeyJGUVFTWMMYITKQ-CGXWXWIYSA-N
XLogP0.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-2-[3-(trifluoromethyl)hepta-2,4-dienylsulfonyl]propan-1-amine
CID 123314763
[4-(Trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanimine
CID 102398333

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine?
The IUPAC name of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine (CID 101004129) is [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine.
What is the SMILES notation for [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine?
The canonical SMILES for [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine is NC=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine?
The InChIKey is JGUVFTWMMYITKQ-CGXWXWIYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c10-9(11,12)16(14,15)6-8-3-1-7(5-13)2-4-8/h1-6H,13H2/b7-5-,8-6+.
What are the key properties of [4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine?
[4-(trifluoromethylsulfonylmethylidene)cyclohexa-2,5-dien-1-ylidene]methanamine has a molecular weight of 251.23 g/mol, XLogP of 0.06, 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]methanamine is sourced from PubChem (CID 101004129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).