ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate

C23H25F4NO2 — CID 18477075

IUPACethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)CC1CCc2cc(C(F)(F)F)ccc2C1c1ccc(F)cc1
InChIInChI=1S/C23H25F4NO2/c1-3-30-21(29)14-28(2)13-17-5-4-16-12-18(23(25,26)27)8-11-20(16)22(17)15-6-9-19(24)10-7-15/h6-12,17,22H,3-5,13-14H2,1-2H3
InChIKeyDKQYPFOSSKDNEE-UHFFFAOYSA-N
MW423.45 g/mol
LogP5.03
Rot. Bonds6

About ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate

ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate (PubChem CID 18477075) has the molecular formula C23H25F4NO2 and a molecular weight of 423.45 g/mol. Its IUPAC name is ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate
PubChem CID18477075
Molecular FormulaC23H25F4NO2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Nameethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)CC1CCc2cc(C(F)(F)F)ccc2C1c1ccc(F)cc1
InChIInChI=1S/C23H25F4NO2/c1-3-30-21(29)14-28(2)13-17-5-4-16-12-18(23(25,26)27)8-11-20(16)22(17)15-6-9-19(24)10-7-15/h6-12,17,22H,3-5,13-14H2,1-2H3
InChIKeyDKQYPFOSSKDNEE-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate (CID 18477075) is ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate is CCOC(=O)CN(C)CC1CCc2cc(C(F)(F)F)ccc2C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate?
The InChIKey is DKQYPFOSSKDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4NO2/c1-3-30-21(29)14-28(2)13-17-5-4-16-12-18(23(25,26)27)8-11-20(16)22(17)15-6-9-19(24)10-7-15/h6-12,17,22H,3-5,13-14H2,1-2H3.
What are the key properties of ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate?
ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate has a molecular weight of 423.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-fluorophenyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetate is sourced from PubChem (CID 18477075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).