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

C14H24F3NO3 — CID 106498641

IUPACethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(CC)CC(F)(F)F)CC1
InChIInChI=1S/C14H24F3NO3/c1-3-18(10-14(15,16)17)9-13(20)7-5-11(6-8-13)12(19)21-4-2/h11,20H,3-10H2,1-2H3
InChIKeyINJYEAGSTRHCGL-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.36
Rot. Bonds6

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

ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106498641) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
PubChem CID106498641
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Nameethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CN(CC)CC(F)(F)F)CC1
InChIInChI=1S/C14H24F3NO3/c1-3-18(10-14(15,16)17)9-13(20)7-5-11(6-8-13)12(19)21-4-2/h11,20H,3-10H2,1-2H3
InChIKeyINJYEAGSTRHCGL-UHFFFAOYSA-N
XLogP2.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate (CID 106498641) is ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CN(CC)CC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is INJYEAGSTRHCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-3-18(10-14(15,16)17)9-13(20)7-5-11(6-8-13)12(19)21-4-2/h11,20H,3-10H2,1-2H3.
What are the key properties of ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106498641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).