diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate

C14H16F3NO4 — CID 121265745

IUPACdiethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C14H16F3NO4/c1-3-21-12(19)11(13(20)22-4-2)8-5-6-9(10(18)7-8)14(15,16)17/h5-7,11H,3-4,18H2,1-2H3
InChIKeyHTERVLIXCCGKFZ-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.50
Rot. Bonds5

About diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate

diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate (PubChem CID 121265745) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate
PubChem CID121265745
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Namediethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C14H16F3NO4/c1-3-21-12(19)11(13(20)22-4-2)8-5-6-9(10(18)7-8)14(15,16)17/h5-7,11H,3-4,18H2,1-2H3
InChIKeyHTERVLIXCCGKFZ-UHFFFAOYSA-N
XLogP2.50
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[3-amino-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171899827
diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate
CID 67470137
3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
CID 58017631
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
S-[3-[3-amino-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822587
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171242699
ethyl (3R)-3-amino-2-fluoro-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242700
1-[3-amino-4-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858594
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171244715

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate?
The IUPAC name of diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate (CID 121265745) is diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate?
The canonical SMILES for diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(C(F)(F)F)c(N)c1.
What is the InChIKey of diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate?
The InChIKey is HTERVLIXCCGKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-3-21-12(19)11(13(20)22-4-2)8-5-6-9(10(18)7-8)14(15,16)17/h5-7,11H,3-4,18H2,1-2H3.
What are the key properties of diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate?
diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate has a molecular weight of 319.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate is sourced from PubChem (CID 121265745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).