1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide

C9H10F3NO2S — CID 152974443

IUPAC1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide
SMILESCC1(NS(=O)(=O)C(F)(F)F)C=CC=CC=C1
InChIInChI=1S/C9H10F3NO2S/c1-8(6-4-2-3-5-7-8)13-16(14,15)9(10,11)12/h2-7,13H,1H3
InChIKeyUTCZBJLYNHWIJP-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.87
Rot. Bonds2

About 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide

1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide (PubChem CID 152974443) has the molecular formula C9H10F3NO2S and a molecular weight of 253.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide
PubChem CID152974443
Molecular FormulaC9H10F3NO2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Name1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide
SMILESCC1(NS(=O)(=O)C(F)(F)F)C=CC=CC=C1
InChIInChI=1S/C9H10F3NO2S/c1-8(6-4-2-3-5-7-8)13-16(14,15)9(10,11)12/h2-7,13H,1H3
InChIKeyUTCZBJLYNHWIJP-UHFFFAOYSA-N
XLogP1.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide (CID 152974443) is 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide is CC1(NS(=O)(=O)C(F)(F)F)C=CC=CC=C1.
What is the InChIKey of 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide?
The InChIKey is UTCZBJLYNHWIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-8(6-4-2-3-5-7-8)13-16(14,15)9(10,11)12/h2-7,13H,1H3.
What are the key properties of 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide?
1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide has a molecular weight of 253.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1-methylcyclohepta-2,4,6-trien-1-yl)methanesulfonamide is sourced from PubChem (CID 152974443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).