[4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate

C11H13F6NO4S — CID 58980522

IUPAC[4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CCC(NS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H13F6NO4S/c1-6(10(12,13)14)9(19)22-8-4-2-7(3-5-8)18-23(20,21)11(15,16)17/h7-8,18H,1-5H2
InChIKeyDBSIHDROIRBPEM-UHFFFAOYSA-N
MW369.28 g/mol
LogP2.40
Rot. Bonds4

About [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate

[4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58980522) has the molecular formula C11H13F6NO4S and a molecular weight of 369.28 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58980522
Molecular FormulaC11H13F6NO4S
Molecular Weight369.28 g/mol
Exact Mass369.05
IUPAC Name[4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CCC(NS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H13F6NO4S/c1-6(10(12,13)14)9(19)22-8-4-2-7(3-5-8)18-23(20,21)11(15,16)17/h7-8,18H,1-5H2
InChIKeyDBSIHDROIRBPEM-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate (CID 58980522) is [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1CCC(NS(=O)(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is DBSIHDROIRBPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NO4S/c1-6(10(12,13)14)9(19)22-8-4-2-7(3-5-8)18-23(20,21)11(15,16)17/h7-8,18H,1-5H2.
What are the key properties of [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
[4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 369.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonylamino)cyclohexyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58980522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).