ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate

C11H10BrF3O2 — CID 135070513

IUPACethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C11H10BrF3O2/c1-2-17-10(16)9(11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3
InChIKeyMNJKREZFGFNBJY-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.66
Rot. Bonds3

About ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate

ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate (PubChem CID 135070513) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate
PubChem CID135070513
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Nameethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C11H10BrF3O2/c1-2-17-10(16)9(11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3
InChIKeyMNJKREZFGFNBJY-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate (CID 135070513) is ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate is CCOC(=O)C(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate?
The InChIKey is MNJKREZFGFNBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-2-17-10(16)9(11(13,14)15)7-3-5-8(12)6-4-7/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate?
ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate has a molecular weight of 311.10 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 135070513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).