ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate

C22H32F3NO3 — CID 23073259

IUPACethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CN(CC)c2cc(C)c(C(F)(F)F)cc2CO)CC1
InChIInChI=1S/C22H32F3NO3/c1-4-26(13-17-8-6-16(7-9-17)11-21(28)29-5-2)20-10-15(3)19(22(23,24)25)12-18(20)14-27/h10,12,16-17,27H,4-9,11,13-14H2,1-3H3
InChIKeyWGARTCPTUVIPAD-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.09
Rot. Bonds8

About ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate

ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate (PubChem CID 23073259) has the molecular formula C22H32F3NO3 and a molecular weight of 415.50 g/mol. Its IUPAC name is ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
PubChem CID23073259
Molecular FormulaC22H32F3NO3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Nameethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(CN(CC)c2cc(C)c(C(F)(F)F)cc2CO)CC1
InChIInChI=1S/C22H32F3NO3/c1-4-26(13-17-8-6-16(7-9-17)11-21(28)29-5-2)20-10-15(3)19(22(23,24)25)12-18(20)14-27/h10,12,16-17,27H,4-9,11,13-14H2,1-3H3
InChIKeyWGARTCPTUVIPAD-UHFFFAOYSA-N
XLogP5.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate (CID 23073259) is ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate is CCOC(=O)CC1CCC(CN(CC)c2cc(C)c(C(F)(F)F)cc2CO)CC1.
What is the InChIKey of ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate?
The InChIKey is WGARTCPTUVIPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO3/c1-4-26(13-17-8-6-16(7-9-17)11-21(28)29-5-2)20-10-15(3)19(22(23,24)25)12-18(20)14-27/h10,12,16-17,27H,4-9,11,13-14H2,1-3H3.
What are the key properties of ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate?
ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate has a molecular weight of 415.50 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[N-ethyl-2-(hydroxymethyl)-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 23073259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).