methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate

C16H19BrF3NO3 — CID 70872517

IUPACmethyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)cc(N(CC(F)(F)F)C2CCOCC2)c1C
InChIInChI=1S/C16H19BrF3NO3/c1-10-13(15(22)23-2)7-11(17)8-14(10)21(9-16(18,19)20)12-3-5-24-6-4-12/h7-8,12H,3-6,9H2,1-2H3
InChIKeyUAUICWYBLGPAOG-UHFFFAOYSA-N
MW410.23 g/mol
LogP4.09
Rot. Bonds4

About methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate

methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate (PubChem CID 70872517) has the molecular formula C16H19BrF3NO3 and a molecular weight of 410.23 g/mol. Its IUPAC name is methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate
PubChem CID70872517
Molecular FormulaC16H19BrF3NO3
Molecular Weight410.23 g/mol
Exact Mass409.05
IUPAC Namemethyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)cc(N(CC(F)(F)F)C2CCOCC2)c1C
InChIInChI=1S/C16H19BrF3NO3/c1-10-13(15(22)23-2)7-11(17)8-14(10)21(9-16(18,19)20)12-3-5-24-6-4-12/h7-8,12H,3-6,9H2,1-2H3
InChIKeyUAUICWYBLGPAOG-UHFFFAOYSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate?
The IUPAC name of methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate (CID 70872517) is methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate is COC(=O)c1cc(Br)cc(N(CC(F)(F)F)C2CCOCC2)c1C.
What is the InChIKey of methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate?
The InChIKey is UAUICWYBLGPAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3NO3/c1-10-13(15(22)23-2)7-11(17)8-14(10)21(9-16(18,19)20)12-3-5-24-6-4-12/h7-8,12H,3-6,9H2,1-2H3.
What are the key properties of methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate?
methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate has a molecular weight of 410.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoate is sourced from PubChem (CID 70872517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).