methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate

C11H9BrClF3O2 — CID 83197622

IUPACmethyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3O2/c1-18-10(17)9(13)4-6-2-7(11(14,15)16)5-8(12)3-6/h2-3,5,9H,4H2,1H3
InChIKeyMHXGYDPIFCYMAA-UHFFFAOYSA-N
MW345.54 g/mol
LogP3.79
Rot. Bonds3

About methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate

methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate (PubChem CID 83197622) has the molecular formula C11H9BrClF3O2 and a molecular weight of 345.54 g/mol. Its IUPAC name is methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
PubChem CID83197622
Molecular FormulaC11H9BrClF3O2
Molecular Weight345.54 g/mol
Exact Mass343.94
IUPAC Namemethyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrClF3O2/c1-18-10(17)9(13)4-6-2-7(11(14,15)16)5-8(12)3-6/h2-3,5,9H,4H2,1H3
InChIKeyMHXGYDPIFCYMAA-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 53.79
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

3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
CID 65489655
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 65489263
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal
CID 65489656
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate
CID 15051899
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
CID 107618014
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738241

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate?
The IUPAC name of methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate (CID 83197622) is methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate.
What is the SMILES notation for methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate?
The canonical SMILES for methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate is COC(=O)C(Cl)Cc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate?
The InChIKey is MHXGYDPIFCYMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3O2/c1-18-10(17)9(13)4-6-2-7(11(14,15)16)5-8(12)3-6/h2-3,5,9H,4H2,1H3.
What are the key properties of methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate?
methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate has a molecular weight of 345.54 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate is sourced from PubChem (CID 83197622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).