ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate

C18H15Br2F3O3 — CID 67105528

IUPACethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Oc2ccc(Br)cc2CBr)ccc1C(F)(F)F
InChIInChI=1S/C18H15Br2F3O3/c1-2-25-17(24)9-11-8-14(4-5-15(11)18(21,22)23)26-16-6-3-13(20)7-12(16)10-19/h3-8H,2,9-10H2,1H3
InChIKeyKCZVFTABIHFIOW-UHFFFAOYSA-N
MW496.12 g/mol
LogP6.26
Rot. Bonds6

About ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate

ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate (PubChem CID 67105528) has the molecular formula C18H15Br2F3O3 and a molecular weight of 496.12 g/mol. Its IUPAC name is ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate
PubChem CID67105528
Molecular FormulaC18H15Br2F3O3
Molecular Weight496.12 g/mol
Exact Mass493.93
IUPAC Nameethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Oc2ccc(Br)cc2CBr)ccc1C(F)(F)F
InChIInChI=1S/C18H15Br2F3O3/c1-2-25-17(24)9-11-8-14(4-5-15(11)18(21,22)23)26-16-6-3-13(20)7-12(16)10-19/h3-8H,2,9-10H2,1H3
InChIKeyKCZVFTABIHFIOW-UHFFFAOYSA-N
XLogP6.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.12
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate
CID 58372833
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
ethyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097912
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097922
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
ethyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998059
ethyl 2-[3-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017762
4-(4-bromo-2-ethylphenoxy)aniline
CID 22688224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate (CID 67105528) is ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(Oc2ccc(Br)cc2CBr)ccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is KCZVFTABIHFIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2F3O3/c1-2-25-17(24)9-11-8-14(4-5-15(11)18(21,22)23)26-16-6-3-13(20)7-12(16)10-19/h3-8H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 496.12 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-bromo-2-(bromomethyl)phenoxy]-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 67105528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).