[4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate

C12H10BrF3O2 — CID 172686808

IUPAC[4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate
SMILESCC(=O)OC(=CCc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H10BrF3O2/c1-8(17)18-11(12(14,15)16)7-4-9-2-5-10(13)6-3-9/h2-3,5-7H,4H2,1H3
InChIKeyBDKNJOZWXJSAOK-UHFFFAOYSA-N
MW323.11 g/mol
LogP4.00
Rot. Bonds3

About [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate

[4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate (PubChem CID 172686808) has the molecular formula C12H10BrF3O2 and a molecular weight of 323.11 g/mol. Its IUPAC name is [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate.

Molecular Properties

Compound Name[4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate
PubChem CID172686808
Molecular FormulaC12H10BrF3O2
Molecular Weight323.11 g/mol
Exact Mass321.98
IUPAC Name[4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate
SMILESCC(=O)OC(=CCc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H10BrF3O2/c1-8(17)18-11(12(14,15)16)7-4-9-2-5-10(13)6-3-9/h2-3,5-7H,4H2,1H3
InChIKeyBDKNJOZWXJSAOK-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate?
The IUPAC name of [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate (CID 172686808) is [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate.
What is the SMILES notation for [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate?
The canonical SMILES for [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate is CC(=O)OC(=CCc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate?
The InChIKey is BDKNJOZWXJSAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3O2/c1-8(17)18-11(12(14,15)16)7-4-9-2-5-10(13)6-3-9/h2-3,5-7H,4H2,1H3.
What are the key properties of [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate?
[4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate has a molecular weight of 323.11 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-1,1,1-trifluorobut-2-en-2-yl] acetate is sourced from PubChem (CID 172686808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).