methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate

C10H8BrF3O2 — CID 62812084

IUPACmethyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
SMILESCOC(=O)C(Br)Cc1cc(F)cc(F)c1F
InChIInChI=1S/C10H8BrF3O2/c1-16-10(15)7(11)3-5-2-6(12)4-8(13)9(5)14/h2,4,7H,3H2,1H3
InChIKeyMADKMRNJQPEASR-UHFFFAOYSA-N
MW297.07 g/mol
LogP2.58
Rot. Bonds3

About methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate

methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate (PubChem CID 62812084) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
PubChem CID62812084
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Namemethyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
SMILESCOC(=O)C(Br)Cc1cc(F)cc(F)c1F
InChIInChI=1S/C10H8BrF3O2/c1-16-10(15)7(11)3-5-2-6(12)4-8(13)9(5)14/h2,4,7H,3H2,1H3
InChIKeyMADKMRNJQPEASR-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
2-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 174865595
methyl (2R)-2-amino-2-(2,3,5-trifluorophenyl)acetate;hydrochloride
CID 171224868
methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate
CID 107607992
methyl 2-bromo-2-(3,5-difluorophenyl)acetate
CID 86589535
2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid
CID 11219971
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
CID 167414677
methane;N-methoxy-N-methyl-2-(2,3,5-trifluorophenyl)acetamide;1-(2,3,5-trifluorophenyl)propan-2-one
CID 157217535
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate (CID 62812084) is methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate is COC(=O)C(Br)Cc1cc(F)cc(F)c1F.
What is the InChIKey of methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate?
The InChIKey is MADKMRNJQPEASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-16-10(15)7(11)3-5-2-6(12)4-8(13)9(5)14/h2,4,7H,3H2,1H3.
What are the key properties of methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate?
methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate has a molecular weight of 297.07 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate is sourced from PubChem (CID 62812084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).