[4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate

C11H7BrClF3O2 — CID 74429811

IUPAC[4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C=C(Cl)C(F)(F)F
InChIInChI=1S/C11H7BrClF3O2/c1-6(17)18-9-3-2-8(12)4-7(9)5-10(13)11(14,15)16/h2-5H,1H3
InChIKeyUJSQNXVLEFDYIP-UHFFFAOYSA-N
MW343.53 g/mol
LogP4.52
Rot. Bonds2

About [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate

[4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate (PubChem CID 74429811) has the molecular formula C11H7BrClF3O2 and a molecular weight of 343.53 g/mol. Its IUPAC name is [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate
PubChem CID74429811
Molecular FormulaC11H7BrClF3O2
Molecular Weight343.53 g/mol
Exact Mass341.93
IUPAC Name[4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1C=C(Cl)C(F)(F)F
InChIInChI=1S/C11H7BrClF3O2/c1-6(17)18-9-3-2-8(12)4-7(9)5-10(13)11(14,15)16/h2-5H,1H3
InChIKeyUJSQNXVLEFDYIP-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.53
LogP ≤ 54.52
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-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-methylphenyl] acetate
CID 25208468
4-bromo-1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2-fluorobenzene
CID 141487041
[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate
CID 69157280
[4-bromo-2-(hydroxymethyl)phenyl] acetate
CID 130978609
(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
CID 134095044
[2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate
CID 57327428
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 170872964
(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate
CID 819207
[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 4247095
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
4-bromo-2-(3-bromo-2-methylprop-1-enyl)-1-methoxybenzene
CID 79323542

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate?
The IUPAC name of [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate (CID 74429811) is [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate.
What is the SMILES notation for [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate?
The canonical SMILES for [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate is CC(=O)Oc1ccc(Br)cc1C=C(Cl)C(F)(F)F.
What is the InChIKey of [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate?
The InChIKey is UJSQNXVLEFDYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClF3O2/c1-6(17)18-9-3-2-8(12)4-7(9)5-10(13)11(14,15)16/h2-5H,1H3.
What are the key properties of [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate?
[4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate has a molecular weight of 343.53 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate is sourced from PubChem (CID 74429811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).