methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate

C17H14BrF3O3 — CID 57385522

IUPACmethyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(Br)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H14BrF3O3/c1-10(12-5-3-4-6-14(12)17(19,20)21)24-15-9-11(18)7-8-13(15)16(22)23-2/h3-10H,1-2H3
InChIKeySCZLBCUXJQHWGI-UHFFFAOYSA-N
MW403.19 g/mol
LogP5.39
Rot. Bonds4

About methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate

methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate (PubChem CID 57385522) has the molecular formula C17H14BrF3O3 and a molecular weight of 403.19 g/mol. Its IUPAC name is methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
PubChem CID57385522
Molecular FormulaC17H14BrF3O3
Molecular Weight403.19 g/mol
Exact Mass402.01
IUPAC Namemethyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(Br)cc1OC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H14BrF3O3/c1-10(12-5-3-4-6-14(12)17(19,20)21)24-15-9-11(18)7-8-13(15)16(22)23-2/h3-10H,1-2H3
InChIKeySCZLBCUXJQHWGI-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.19
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
CID 57386037
methyl 5-(2-amino-4-bromoanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 59799463
methyl 4-(5-cyclohexyloxybenzimidazol-1-yl)-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
CID 51355440
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
methyl 4-bromo-2-ethenoxybenzoate
CID 135381779
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
methyl 5-(2-amino-5-ethylanilino)-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 89371825
2-(2,4-dibromophenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418069
methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 23436459
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The IUPAC name of methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate (CID 57385522) is methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate is COC(=O)c1ccc(Br)cc1OC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
The InChIKey is SCZLBCUXJQHWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3O3/c1-10(12-5-3-4-6-14(12)17(19,20)21)24-15-9-11(18)7-8-13(15)16(22)23-2/h3-10H,1-2H3.
What are the key properties of methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate?
methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate has a molecular weight of 403.19 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate is sourced from PubChem (CID 57385522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).