[2-bromo-4-(trifluoromethyl)phenyl] acetate

C9H6BrF3O2 — CID 67308529

IUPAC[2-bromo-4-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O2/c1-5(14)15-8-3-2-6(4-7(8)10)9(11,12)13/h2-4H,1H3
InChIKeyJMYZUPGCJYZWOP-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.39
Rot. Bonds1

About [2-bromo-4-(trifluoromethyl)phenyl] acetate

[2-bromo-4-(trifluoromethyl)phenyl] acetate (PubChem CID 67308529) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is [2-bromo-4-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-(trifluoromethyl)phenyl] acetate
PubChem CID67308529
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name[2-bromo-4-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O2/c1-5(14)15-8-3-2-6(4-7(8)10)9(11,12)13/h2-4H,1H3
InChIKeyJMYZUPGCJYZWOP-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221
[2-acetyloxy-5-(trifluoromethyl)benzoyl] 2-acetyloxy-5-(trifluoromethyl)benzoate
CID 141227321
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid
CID 67008206
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-4-(trifluoromethyl)phenyl] acetate
CID 135053685
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
[2-(2-cyanothiophen-3-yl)-4-(trifluoromethyl)phenyl] acetate
CID 90742215
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
CID 57194158
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
2-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methylethanamine
CID 115512098

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [2-bromo-4-(trifluoromethyl)phenyl] acetate (CID 67308529) is [2-bromo-4-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [2-bromo-4-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [2-bromo-4-(trifluoromethyl)phenyl] acetate is CC(=O)Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of [2-bromo-4-(trifluoromethyl)phenyl] acetate?
The InChIKey is JMYZUPGCJYZWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-5(14)15-8-3-2-6(4-7(8)10)9(11,12)13/h2-4H,1H3.
What are the key properties of [2-bromo-4-(trifluoromethyl)phenyl] acetate?
[2-bromo-4-(trifluoromethyl)phenyl] acetate has a molecular weight of 283.04 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 67308529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).