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

C10H8BrF3O2 — CID 10780304

IUPACmethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-16-9(15)8(10(12,13)14)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyWAPAGYHDZRGILM-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.27
Rot. Bonds2

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

methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate (PubChem CID 10780304) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate
PubChem CID10780304
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Namemethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-16-9(15)8(10(12,13)14)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyWAPAGYHDZRGILM-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate (CID 10780304) is methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate is COC(=O)C(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate?
The InChIKey is WAPAGYHDZRGILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-16-9(15)8(10(12,13)14)6-2-4-7(11)5-3-6/h2-5,8H,1H3.
What are the key properties of methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate?
methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate has a molecular weight of 297.07 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 10780304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).