[1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate

C10H8BrCl3O2 — CID 2795274

IUPAC[1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate
SMILESCC(=O)OC(c1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8BrCl3O2/c1-6(15)16-9(10(12,13)14)7-2-4-8(11)5-3-7/h2-5,9H,1H3
InChIKeyLLWNYVYENGFZJG-UHFFFAOYSA-N
MW346.44 g/mol
LogP4.42
Rot. Bonds2

About [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate

[1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate (PubChem CID 2795274) has the molecular formula C10H8BrCl3O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate
PubChem CID2795274
Molecular FormulaC10H8BrCl3O2
Molecular Weight346.44 g/mol
Exact Mass343.88
IUPAC Name[1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate
SMILESCC(=O)OC(c1ccc(Br)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8BrCl3O2/c1-6(15)16-9(10(12,13)14)7-2-4-8(11)5-3-7/h2-5,9H,1H3
InChIKeyLLWNYVYENGFZJG-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate
CID 137370569
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
methyl 3-acetyloxy-3-(4-bromophenyl)propanoate
CID 42605282
(2,2,2-trichloro-1-phenylethyl) 2-phenylpropanoate
CID 174577634
(4-acetamido-2,2-dichloro-4-methyl-3-oxo-1-phenylpentyl) acetate
CID 10247919
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
[(4-bromophenyl)-cyclohexylmethyl] acetate
CID 22503006
[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
CID 102527311
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
CID 101205485
[2-(4-bromophenyl)-3-hydroxypropyl] acetate
CID 66718437

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate?
The IUPAC name of [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate (CID 2795274) is [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate.
What is the SMILES notation for [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate?
The canonical SMILES for [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate is CC(=O)OC(c1ccc(Br)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate?
The InChIKey is LLWNYVYENGFZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrCl3O2/c1-6(15)16-9(10(12,13)14)7-2-4-8(11)5-3-7/h2-5,9H,1H3.
What are the key properties of [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate?
[1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate has a molecular weight of 346.44 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2,2,2-trichloroethyl] acetate is sourced from PubChem (CID 2795274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).