ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate

C13H16F3NO5 — CID 171898311

IUPACethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(N)ccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO5/c1-2-21-11(19)6-9(18)12(20)8-5-7(17)3-4-10(8)22-13(14,15)16/h3-5,9,12,18,20H,2,6,17H2,1H3
InChIKeyDIPJWCPSPIJGAI-UHFFFAOYSA-N
MW323.27 g/mol
LogP1.51
Rot. Bonds6

About ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate

ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171898311) has the molecular formula C13H16F3NO5 and a molecular weight of 323.27 g/mol. Its IUPAC name is ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
PubChem CID171898311
Molecular FormulaC13H16F3NO5
Molecular Weight323.27 g/mol
Exact Mass323.10
IUPAC Nameethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(N)ccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO5/c1-2-21-11(19)6-9(18)12(20)8-5-7(17)3-4-10(8)22-13(14,15)16/h3-5,9,12,18,20H,2,6,17H2,1H3
InChIKeyDIPJWCPSPIJGAI-UHFFFAOYSA-N
XLogP1.51
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897738
ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
CID 171898039
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
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
ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171897786
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate (CID 171898311) is ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(N)ccc1OC(F)(F)F.
What is the InChIKey of ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is DIPJWCPSPIJGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO5/c1-2-21-11(19)6-9(18)12(20)8-5-7(17)3-4-10(8)22-13(14,15)16/h3-5,9,12,18,20H,2,6,17H2,1H3.
What are the key properties of ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate?
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 323.27 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).