ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate

C13H16F3NO3 — CID 103232088

IUPACethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate
SMILESCCOC(=O)CC(O)CNc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-2-20-12(19)7-9(18)8-17-11-6-4-3-5-10(11)13(14,15)16/h3-6,9,17-18H,2,7-8H2,1H3
InChIKeyROCVQEWHPUGYGY-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.43
Rot. Bonds6

About ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate

ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate (PubChem CID 103232088) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate
PubChem CID103232088
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nameethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate
SMILESCCOC(=O)CC(O)CNc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-2-20-12(19)7-9(18)8-17-11-6-4-3-5-10(11)13(14,15)16/h3-6,9,17-18H,2,7-8H2,1H3
InChIKeyROCVQEWHPUGYGY-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate (CID 103232088) is ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate is CCOC(=O)CC(O)CNc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate?
The InChIKey is ROCVQEWHPUGYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-2-20-12(19)7-9(18)8-17-11-6-4-3-5-10(11)13(14,15)16/h3-6,9,17-18H,2,7-8H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate?
ethyl 3-hydroxy-4-[2-(trifluoromethyl)anilino]butanoate has a molecular weight of 291.27 g/mol, XLogP of 2.43, 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-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 103232088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).