methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate

C12H12ClF3O5 — CID 171896468

IUPACmethyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3O5/c1-20-10(18)5-9(17)11(19)7-3-2-6(4-8(7)13)21-12(14,15)16/h2-4,9,11,17,19H,5H2,1H3
InChIKeySQFUZNRKWAFVHJ-UHFFFAOYSA-N
MW328.67 g/mol
LogP2.20
Rot. Bonds5

About methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate

methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171896468) has the molecular formula C12H12ClF3O5 and a molecular weight of 328.67 g/mol. Its IUPAC name is methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
PubChem CID171896468
Molecular FormulaC12H12ClF3O5
Molecular Weight328.67 g/mol
Exact Mass328.03
IUPAC Namemethyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3O5/c1-20-10(18)5-9(17)11(19)7-3-2-6(4-8(7)13)21-12(14,15)16/h2-4,9,11,17,19H,5H2,1H3
InChIKeySQFUZNRKWAFVHJ-UHFFFAOYSA-N
XLogP2.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.67
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2,3-triol
CID 170818716
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
3-amino-1-[2-chloro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170828895
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896532
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 4-(5-acetyl-2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896186

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate (CID 171896468) is methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is SQFUZNRKWAFVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O5/c1-20-10(18)5-9(17)11(19)7-3-2-6(4-8(7)13)21-12(14,15)16/h2-4,9,11,17,19H,5H2,1H3.
What are the key properties of methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 328.67 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171896468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).