2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate

C13H16F3NO4 — CID 81396529

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCCOCC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c1-2-20-10-5-3-4-9(17)11(10)12(18)21-7-6-19-8-13(14,15)16/h3-5H,2,6-8,17H2,1H3
InChIKeyLNUFIDZOTGMBGJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.40
Rot. Bonds7

About 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate

2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate (PubChem CID 81396529) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate
PubChem CID81396529
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCCOCC(F)(F)F
InChIInChI=1S/C13H16F3NO4/c1-2-20-10-5-3-4-9(17)11(10)12(18)21-7-6-19-8-13(14,15)16/h3-5H,2,6-8,17H2,1H3
InChIKeyLNUFIDZOTGMBGJ-UHFFFAOYSA-N
XLogP2.40
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.40
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

3-(2,2,2-trifluoroethoxy)propyl 2-amino-6-methoxybenzoate
CID 81395083
3,3-dimethylbutyl 2-amino-6-ethoxybenzoate
CID 81414040
2-ethoxyethyl 2-amino-6-methoxybenzoate
CID 81414860
[4-(dimethylamino)-4-oxobutyl] 2-amino-6-ethoxybenzoate
CID 81394218
2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
CID 106728861
[2-(diethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
CID 81394370
2-amino-6-(2-ethoxyethoxy)benzoic acid
CID 107341443
2-(2-amino-6-ethoxybenzoyl)oxypropanoic acid
CID 81413977
3-methylbutan-2-yl 2-amino-6-ethoxybenzoate
CID 81414285
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
4-methylpentan-2-yl 2-amino-6-ethoxybenzoate
CID 81414693
cyclohexylmethyl 2-amino-6-ethoxybenzoate
CID 81414123

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate (CID 81396529) is 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate is CCOc1cccc(N)c1C(=O)OCCOCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate?
The InChIKey is LNUFIDZOTGMBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-2-20-10-5-3-4-9(17)11(10)12(18)21-7-6-19-8-13(14,15)16/h3-5H,2,6-8,17H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate?
2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate has a molecular weight of 307.27 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl 2-amino-6-ethoxybenzoate is sourced from PubChem (CID 81396529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).