N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide

C8H10F3NO4S — CID 91533202

IUPACN-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)C(C=O)C1(C=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4S/c1-6(2)5(3-13)7(6,4-14)12-17(15,16)8(9,10)11/h3-5,12H,1-2H3
InChIKeySWTRFUBBWXBQJR-UHFFFAOYSA-N
MW273.23 g/mol
LogP0.22
Rot. Bonds4

About N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide

N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 91533202) has the molecular formula C8H10F3NO4S and a molecular weight of 273.23 g/mol. Its IUPAC name is N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID91533202
Molecular FormulaC8H10F3NO4S
Molecular Weight273.23 g/mol
Exact Mass273.03
IUPAC NameN-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide
SMILESCC1(C)C(C=O)C1(C=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO4S/c1-6(2)5(3-13)7(6,4-14)12-17(15,16)8(9,10)11/h3-5,12H,1-2H3
InChIKeySWTRFUBBWXBQJR-UHFFFAOYSA-N
XLogP0.22
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide (CID 91533202) is N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide is CC1(C)C(C=O)C1(C=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SWTRFUBBWXBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO4S/c1-6(2)5(3-13)7(6,4-14)12-17(15,16)8(9,10)11/h3-5,12H,1-2H3.
What are the key properties of N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide?
N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 273.23 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diformyl-2,2-dimethylcyclopropyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 91533202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).