methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate

C12H12BrF3O4 — CID 171896734

IUPACmethyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H12BrF3O4/c1-20-10(18)5-9(17)11(19)7-3-2-6(13)4-8(7)12(14,15)16/h2-4,9,11,17,19H,5H2,1H3
InChIKeyLLAXDEYOQHAKKC-UHFFFAOYSA-N
MW357.12 g/mol
LogP2.43
Rot. Bonds4

About methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate

methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171896734) has the molecular formula C12H12BrF3O4 and a molecular weight of 357.12 g/mol. Its IUPAC name is methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
PubChem CID171896734
Molecular FormulaC12H12BrF3O4
Molecular Weight357.12 g/mol
Exact Mass355.99
IUPAC Namemethyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H12BrF3O4/c1-20-10(18)5-9(17)11(19)7-3-2-6(13)4-8(7)12(14,15)16/h2-4,9,11,17,19H,5H2,1H3
InChIKeyLLAXDEYOQHAKKC-UHFFFAOYSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865195
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898254
benzyl N-[3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857066
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
methyl 4-(4-bromo-2,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896702
3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827165
methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896468
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate (CID 171896734) is methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is LLAXDEYOQHAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O4/c1-20-10(18)5-9(17)11(19)7-3-2-6(13)4-8(7)12(14,15)16/h2-4,9,11,17,19H,5H2,1H3.
What are the key properties of methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 357.12 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).