[4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate

C10H16F3NO4S — CID 143485191

IUPAC[4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate
SMILESCN(C(=O)C(F)(F)F)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H16F3NO4S/c1-14(9(15)10(11,12)13)7-3-5-8(6-4-7)18-19(2,16)17/h7-8H,3-6H2,1-2H3
InChIKeyIHWQBGFWCNRZHK-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.29
Rot. Bonds3

About [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate

[4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate (PubChem CID 143485191) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate
PubChem CID143485191
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name[4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate
SMILESCN(C(=O)C(F)(F)F)C1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H16F3NO4S/c1-14(9(15)10(11,12)13)7-3-5-8(6-4-7)18-19(2,16)17/h7-8H,3-6H2,1-2H3
InChIKeyIHWQBGFWCNRZHK-UHFFFAOYSA-N
XLogP1.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate?
The IUPAC name of [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate (CID 143485191) is [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate is CN(C(=O)C(F)(F)F)C1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate?
The InChIKey is IHWQBGFWCNRZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-14(9(15)10(11,12)13)7-3-5-8(6-4-7)18-19(2,16)17/h7-8H,3-6H2,1-2H3.
What are the key properties of [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate?
[4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate has a molecular weight of 303.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 143485191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).