ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate

C13H14ClF3O4 — CID 171898528

IUPACethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3O4/c1-2-21-11(19)6-10(18)12(20)8-4-3-7(5-9(8)14)13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3
InChIKeyXVXBWBASNJOBGG-UHFFFAOYSA-N
MW326.70 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate

ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171898528) has the molecular formula C13H14ClF3O4 and a molecular weight of 326.70 g/mol. Its IUPAC name is ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
PubChem CID171898528
Molecular FormulaC13H14ClF3O4
Molecular Weight326.70 g/mol
Exact Mass326.05
IUPAC Nameethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3O4/c1-2-21-11(19)6-10(18)12(20)8-4-3-7(5-9(8)14)13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3
InChIKeyXVXBWBASNJOBGG-UHFFFAOYSA-N
XLogP2.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
S-[3-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823080
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
CID 171898039
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898254
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
ethyl 2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117439261
ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171898002

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate (CID 171898528) is ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is XVXBWBASNJOBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O4/c1-2-21-11(19)6-10(18)12(20)8-4-3-7(5-9(8)14)13(15,16)17/h3-5,10,12,18,20H,2,6H2,1H3.
What are the key properties of ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 326.70 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).