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

C9H14F3NO4S — CID 58193945

IUPAC[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO4S/c1-18(15,16)17-7-4-2-6(3-5-7)13-8(14)9(10,11)12/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyAJHRLLHLDDABAC-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.95
Rot. Bonds3

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

[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate (PubChem CID 58193945) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate
PubChem CID58193945
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate
SMILESCS(=O)(=O)OC1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO4S/c1-18(15,16)17-7-4-2-6(3-5-7)13-8(14)9(10,11)12/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyAJHRLLHLDDABAC-UHFFFAOYSA-N
XLogP0.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(trifluoromethoxy)cyclohexyl]acetamide
CID 126663694
[4-[Methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate
CID 143485191
6-[(2,2,2-Trifluoroacetyl)amino]hexyl methanesulfonate
CID 162358268
N-[4-(difluoromethoxy)cyclohexyl]acetamide
CID 175986822

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate?
The IUPAC name of [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate (CID 58193945) is [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate is CS(=O)(=O)OC1CCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate?
The InChIKey is AJHRLLHLDDABAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-18(15,16)17-7-4-2-6(3-5-7)13-8(14)9(10,11)12/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate?
[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate has a molecular weight of 289.28 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 58193945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).