ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate

C12H12F5NO3 — CID 103260878

IUPACethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate
SMILESCCOC(=O)CC(O)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO3/c1-2-21-6(20)3-5(19)4-18-12-10(16)8(14)7(13)9(15)11(12)17/h5,18-19H,2-4H2,1H3
InChIKeyATNOPGNVUSOKQM-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.11
Rot. Bonds6

About ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate

ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate (PubChem CID 103260878) has the molecular formula C12H12F5NO3 and a molecular weight of 313.22 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate
PubChem CID103260878
Molecular FormulaC12H12F5NO3
Molecular Weight313.22 g/mol
Exact Mass313.07
IUPAC Nameethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate
SMILESCCOC(=O)CC(O)CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO3/c1-2-21-6(20)3-5(19)4-18-12-10(16)8(14)7(13)9(15)11(12)17/h5,18-19H,2-4H2,1H3
InChIKeyATNOPGNVUSOKQM-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoic acid
CID 103260898
ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
CID 107575620
1-(2,3,4,5,6-pentafluoroanilino)butan-2-ol
CID 115564312
ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 24974654
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295
ethyl 3-hydroxy-4-(3-iodoanilino)butanoate
CID 103236703
ethyl 3-hydroxy-4-[(1-methylcyclopropyl)amino]butanoate
CID 103263974
ethyl 3-hydroxy-4-(thiophen-3-ylamino)butanoate
CID 103255776
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate
CID 103233505
ethyl 3-hydroxy-4-(2,4,4-trimethylpentan-2-ylamino)butanoate
CID 103246903
ethyl 4-(2,4-dichloroanilino)-3-hydroxybutanoate
CID 103232249

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate (CID 103260878) is ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate is CCOC(=O)CC(O)CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate?
The InChIKey is ATNOPGNVUSOKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO3/c1-2-21-6(20)3-5(19)4-18-12-10(16)8(14)7(13)9(15)11(12)17/h5,18-19H,2-4H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate?
ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate has a molecular weight of 313.22 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate is sourced from PubChem (CID 103260878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).