[4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate

C15H19F6NO4 — CID 156526331

IUPAC[4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCC(O)(CN(C)C(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C15H19F6NO4/c1-9(14(16,17)18)10(23)26-12(2)4-6-13(25,7-5-12)8-22(3)11(24)15(19,20)21/h25H,1,4-8H2,2-3H3
InChIKeyKYRGNQXWWSLWPQ-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.73
Rot. Bonds4

About [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate

[4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 156526331) has the molecular formula C15H19F6NO4 and a molecular weight of 391.31 g/mol. Its IUPAC name is [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID156526331
Molecular FormulaC15H19F6NO4
Molecular Weight391.31 g/mol
Exact Mass391.12
IUPAC Name[4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCC(O)(CN(C)C(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C15H19F6NO4/c1-9(14(16,17)18)10(23)26-12(2)4-6-13(25,7-5-12)8-22(3)11(24)15(19,20)21/h25H,1,4-8H2,2-3H3
InChIKeyKYRGNQXWWSLWPQ-UHFFFAOYSA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.73
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-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate (CID 156526331) is [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CCC(O)(CN(C)C(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KYRGNQXWWSLWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F6NO4/c1-9(14(16,17)18)10(23)26-12(2)4-6-13(25,7-5-12)8-22(3)11(24)15(19,20)21/h25H,1,4-8H2,2-3H3.
What are the key properties of [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate?
[4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 391.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-methyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 156526331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).