ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate

C21H24F3NO3 — CID 68630504

IUPACethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCNCc1c(CC(=O)OCC)ccc(OC)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO3/c1-4-25-13-17-14(12-19(26)28-5-2)9-10-18(27-3)20(17)15-7-6-8-16(11-15)21(22,23)24/h6-11,25H,4-5,12-13H2,1-3H3
InChIKeyKYHVSIFCRBYPDF-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.60
Rot. Bonds8

About ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate

ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 68630504) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID68630504
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Nameethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCNCc1c(CC(=O)OCC)ccc(OC)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO3/c1-4-25-13-17-14(12-19(26)28-5-2)9-10-18(27-3)20(17)15-7-6-8-16(11-15)21(22,23)24/h6-11,25H,4-5,12-13H2,1-3H3
InChIKeyKYHVSIFCRBYPDF-UHFFFAOYSA-N
XLogP4.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate (CID 68630504) is ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate is CCNCc1c(CC(=O)OCC)ccc(OC)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is KYHVSIFCRBYPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-4-25-13-17-14(12-19(26)28-5-2)9-10-18(27-3)20(17)15-7-6-8-16(11-15)21(22,23)24/h6-11,25H,4-5,12-13H2,1-3H3.
What are the key properties of ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate?
ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 395.42 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 68630504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).