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

C14H15F3O5 — CID 171898254

IUPACethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C14H15F3O5/c1-2-22-12(20)6-11(19)13(21)9-4-3-8(7-18)5-10(9)14(15,16)17/h3-5,7,11,13,19,21H,2,6H2,1H3
InChIKeyJTBPXTCNVLAGHT-UHFFFAOYSA-N
MW320.26 g/mol
LogP1.87
Rot. Bonds6

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

ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171898254) has the molecular formula C14H15F3O5 and a molecular weight of 320.26 g/mol. Its IUPAC name is ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
PubChem CID171898254
Molecular FormulaC14H15F3O5
Molecular Weight320.26 g/mol
Exact Mass320.09
IUPAC Nameethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C14H15F3O5/c1-2-22-12(20)6-11(19)13(21)9-4-3-8(7-18)5-10(9)14(15,16)17/h3-5,7,11,13,19,21H,2,6H2,1H3
InChIKeyJTBPXTCNVLAGHT-UHFFFAOYSA-N
XLogP1.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171898002
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
benzyl N-[3-[4-formyl-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856794
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
4-(4-azido-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzaldehyde
CID 171880337
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171897786

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate (CID 171898254) is ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is JTBPXTCNVLAGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5/c1-2-22-12(20)6-11(19)13(21)9-4-3-8(7-18)5-10(9)14(15,16)17/h3-5,7,11,13,19,21H,2,6H2,1H3.
What are the key properties of ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate?
ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 320.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-formyl-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).