[[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate

C11H19F3N2O4S — CID 175060368

IUPAC[[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate
SMILESCCS(=O)(=O)N(OC(=O)C(F)(F)F)C1CCC(CN)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-2-21(18,19)16(20-10(17)11(12,13)14)9-5-3-8(7-15)4-6-9/h8-9H,2-7,15H2,1H3
InChIKeyBOHMEZYWLRODOY-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.18
Rot. Bonds5

About [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate

[[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 175060368) has the molecular formula C11H19F3N2O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate
PubChem CID175060368
Molecular FormulaC11H19F3N2O4S
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Name[[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate
SMILESCCS(=O)(=O)N(OC(=O)C(F)(F)F)C1CCC(CN)CC1
InChIInChI=1S/C11H19F3N2O4S/c1-2-21(18,19)16(20-10(17)11(12,13)14)9-5-3-8(7-15)4-6-9/h8-9H,2-7,15H2,1H3
InChIKeyBOHMEZYWLRODOY-UHFFFAOYSA-N
XLogP1.18
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate (CID 175060368) is [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate is CCS(=O)(=O)N(OC(=O)C(F)(F)F)C1CCC(CN)CC1.
What is the InChIKey of [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate?
The InChIKey is BOHMEZYWLRODOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4S/c1-2-21(18,19)16(20-10(17)11(12,13)14)9-5-3-8(7-15)4-6-9/h8-9H,2-7,15H2,1H3.
What are the key properties of [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate?
[[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 332.34 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(aminomethyl)cyclohexyl]-ethylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175060368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).