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

C13H16F3NO4 — CID 103233505

IUPACethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate
SMILESCCOC(=O)CC(O)CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c1-2-20-12(19)7-9(18)8-17-10-5-3-4-6-11(10)21-13(14,15)16/h3-6,9,17-18H,2,7-8H2,1H3
InChIKeyFGAIWNRCQBJPPR-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.31
Rot. Bonds7

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

ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate (PubChem CID 103233505) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate
PubChem CID103233505
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Nameethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate
SMILESCCOC(=O)CC(O)CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c1-2-20-12(19)7-9(18)8-17-10-5-3-4-6-11(10)21-13(14,15)16/h3-6,9,17-18H,2,7-8H2,1H3
InChIKeyFGAIWNRCQBJPPR-UHFFFAOYSA-N
XLogP2.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-3-[2-(trifluoromethoxy)anilino]propan-2-ol
CID 22675955
N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 29300715
1-pyrazol-1-yl-3-[2-(trifluoromethoxy)anilino]propan-2-ol
CID 60897534
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
1-chloro-3-[2-[2-(trifluoromethoxy)phenyl]anilino]propan-2-ol
CID 168638306
ethyl (3R)-3-amino-3-[2-chloro-6-(trifluoromethoxy)phenyl]propanoate
CID 140815184
1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 111431252
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144
3-[2-(1,1,2,2-tetrafluoroethoxy)anilino]propane-1,2-diol
CID 168596052
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
ethyl 4-(2,4-dichloroanilino)-3-hydroxybutanoate
CID 103232249
N-(2-ethylphenyl)-2-[2-(trifluoromethoxy)anilino]acetamide
CID 30644748

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate (CID 103233505) is ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate is CCOC(=O)CC(O)CNc1ccccc1OC(F)(F)F.
What is the InChIKey of ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate?
The InChIKey is FGAIWNRCQBJPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-2-20-12(19)7-9(18)8-17-10-5-3-4-6-11(10)21-13(14,15)16/h3-6,9,17-18H,2,7-8H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate?
ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate has a molecular weight of 307.27 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[2-(trifluoromethoxy)anilino]butanoate is sourced from PubChem (CID 103233505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).