2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate

C12H14F3NO4 — CID 81091591

IUPAC2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCOC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4/c1-2-18-10-6-8(5-9(16)7-10)11(17)19-3-4-20-12(13,14)15/h5-7H,2-4,16H2,1H3
InChIKeyPVLNFEBFYGHILI-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.36
Rot. Bonds6

About 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate

2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate (PubChem CID 81091591) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate
PubChem CID81091591
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OCCOC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4/c1-2-18-10-6-8(5-9(16)7-10)11(17)19-3-4-20-12(13,14)15/h5-7H,2-4,16H2,1H3
InChIKeyPVLNFEBFYGHILI-UHFFFAOYSA-N
XLogP2.36
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-ethoxybenzoate
CID 58424919
2-cyclopropylethyl 3-amino-5-ethoxybenzoate
CID 81092437
3-ethylsulfonylpropyl 3-amino-5-ethoxybenzoate
CID 81095162
3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
methyl 3-amino-5-ethoxybenzoate
CID 45089063
3-(dimethylamino)propyl 3-amino-5-ethoxybenzoate
CID 114526455
2-(3-amino-5-ethoxybenzoyl)oxyacetic acid
CID 81091355
tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
2-hydroxypropyl 3-amino-5-ethoxybenzoate
CID 81092070
3-amino-5-ethoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81089871
(2-fluorophenyl)methyl 3-amino-5-ethoxybenzoate
CID 81094701

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate (CID 81091591) is 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OCCOC(F)(F)F)c1.
What is the InChIKey of 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate?
The InChIKey is PVLNFEBFYGHILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-2-18-10-6-8(5-9(16)7-10)11(17)19-3-4-20-12(13,14)15/h5-7H,2-4,16H2,1H3.
What are the key properties of 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate?
2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate has a molecular weight of 293.24 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81091591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).