[1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide

C12H22F3NO3S — CID 66274900

IUPAC[1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide
SMILESCC(OCC1(CS(N)(=O)=O)CCCCCC1)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-10(12(13,14)15)19-8-11(9-20(16,17)18)6-4-2-3-5-7-11/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyJHTODEAGRNZFHF-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.58
Rot. Bonds5

About [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide

[1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide (PubChem CID 66274900) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide.

Molecular Properties

Compound Name[1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide
PubChem CID66274900
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name[1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide
SMILESCC(OCC1(CS(N)(=O)=O)CCCCCC1)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-10(12(13,14)15)19-8-11(9-20(16,17)18)6-4-2-3-5-7-11/h10H,2-9H2,1H3,(H2,16,17,18)
InChIKeyJHTODEAGRNZFHF-UHFFFAOYSA-N
XLogP2.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide?
The IUPAC name of [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide (CID 66274900) is [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide.
What is the SMILES notation for [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide?
The canonical SMILES for [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide is CC(OCC1(CS(N)(=O)=O)CCCCCC1)C(F)(F)F.
What is the InChIKey of [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide?
The InChIKey is JHTODEAGRNZFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-10(12(13,14)15)19-8-11(9-20(16,17)18)6-4-2-3-5-7-11/h10H,2-9H2,1H3,(H2,16,17,18).
What are the key properties of [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide?
[1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptyl]methanesulfonamide is sourced from PubChem (CID 66274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).