ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate

C12H14Cl2FNO3 — CID 107575620

IUPACethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H14Cl2FNO3/c1-2-19-11(18)5-8(17)6-16-7-3-9(13)12(15)10(14)4-7/h3-4,8,16-17H,2,5-6H2,1H3
InChIKeyDXQZBVATJFRZQU-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.86
Rot. Bonds6

About ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate

ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate (PubChem CID 107575620) has the molecular formula C12H14Cl2FNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
PubChem CID107575620
Molecular FormulaC12H14Cl2FNO3
Molecular Weight310.15 g/mol
Exact Mass309.03
IUPAC Nameethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H14Cl2FNO3/c1-2-19-11(18)5-8(17)6-16-7-3-9(13)12(15)10(14)4-7/h3-4,8,16-17H,2,5-6H2,1H3
InChIKeyDXQZBVATJFRZQU-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate
CID 103260878
ethyl 2-[2-(3,5-dichloro-4-fluoroanilino)ethoxy]acetate
CID 107575606
ethyl 4-(2,4-dichloroanilino)-3-hydroxybutanoate
CID 103232249
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
ethyl 3-hydroxy-4-(3-iodoanilino)butanoate
CID 103236703
ethyl 3-hydroxy-4-(thiophen-3-ylamino)butanoate
CID 103255776
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
ethyl 2-(3,5-dichloro-4-fluorophenyl)-2-hydroxyacetate
CID 117420956
1-chloro-3-(3-chloro-4,5-difluoroanilino)propan-2-ol
CID 168637483
propan-2-yl 2-(3,5-dichloro-4-fluoroanilino)acetate
CID 107574010
methyl 3-hydroxy-4-(4-methoxy-3,5-dimethylanilino)butanoate
CID 115123244
ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate (CID 107575620) is ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate is CCOC(=O)CC(O)CNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate?
The InChIKey is DXQZBVATJFRZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO3/c1-2-19-11(18)5-8(17)6-16-7-3-9(13)12(15)10(14)4-7/h3-4,8,16-17H,2,5-6H2,1H3.
What are the key properties of ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate?
ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate has a molecular weight of 310.15 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate is sourced from PubChem (CID 107575620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).