ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate

C13H22F3NO3 — CID 106498479

IUPACethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-3-20-11(18)10-4-6-12(19,7-5-10)8-17(2)9-13(14,15)16/h10,19H,3-9H2,1-2H3
InChIKeyRXOPVXPNSFNWSS-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.96
Rot. Bonds5

About ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 106498479) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID106498479
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nameethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(C)CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-3-20-11(18)10-4-6-12(19,7-5-10)8-17(2)9-13(14,15)16/h10,19H,3-9H2,1-2H3
InChIKeyRXOPVXPNSFNWSS-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate (CID 106498479) is ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN(C)CC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is RXOPVXPNSFNWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-3-20-11(18)10-4-6-12(19,7-5-10)8-17(2)9-13(14,15)16/h10,19H,3-9H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 106498479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).