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

C11H10BrF3O4 — CID 171865308

IUPACmethyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O4/c1-19-10(18)9(17)8(16)6-4-5(11(13,14)15)2-3-7(6)12/h2-4,8-9,16-17H,1H3
InChIKeyVSPRTCCUZXMSCI-UHFFFAOYSA-N
MW343.10 g/mol
LogP2.04
Rot. Bonds3

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

methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171865308) has the molecular formula C11H10BrF3O4 and a molecular weight of 343.10 g/mol. Its IUPAC name is methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
PubChem CID171865308
Molecular FormulaC11H10BrF3O4
Molecular Weight343.10 g/mol
Exact Mass341.97
IUPAC Namemethyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O4/c1-19-10(18)9(17)8(16)6-4-5(11(13,14)15)2-3-7(6)12/h2-4,8-9,16-17H,1H3
InChIKeyVSPRTCCUZXMSCI-UHFFFAOYSA-N
XLogP2.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate 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 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579
methyl 3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865195
methyl 3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
CID 171864714
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
methyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117424988
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
methyl 2,3-dihydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
CID 171864461
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 171263154
methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171865335
1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 115811105

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate (CID 171865308) is methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is VSPRTCCUZXMSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O4/c1-19-10(18)9(17)8(16)6-4-5(11(13,14)15)2-3-7(6)12/h2-4,8-9,16-17H,1H3.
What are the key properties of methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate?
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 343.10 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).