ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate

C12H13F4NO3 — CID 66277853

IUPACethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
SMILESCCOC(=O)c1cc(OC(C)C(F)(F)F)c(F)cc1N
InChIInChI=1S/C12H13F4NO3/c1-3-19-11(18)7-4-10(8(13)5-9(7)17)20-6(2)12(14,15)16/h4-6H,3,17H2,1-2H3
InChIKeyHXBQQWFGUPSISZ-UHFFFAOYSA-N
MW295.23 g/mol
LogP2.91
Rot. Bonds4

About ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate

ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate (PubChem CID 66277853) has the molecular formula C12H13F4NO3 and a molecular weight of 295.23 g/mol. Its IUPAC name is ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
PubChem CID66277853
Molecular FormulaC12H13F4NO3
Molecular Weight295.23 g/mol
Exact Mass295.08
IUPAC Nameethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
SMILESCCOC(=O)c1cc(OC(C)C(F)(F)F)c(F)cc1N
InChIInChI=1S/C12H13F4NO3/c1-3-19-11(18)7-4-10(8(13)5-9(7)17)20-6(2)12(14,15)16/h4-6H,3,17H2,1-2H3
InChIKeyHXBQQWFGUPSISZ-UHFFFAOYSA-N
XLogP2.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
CID 63423710
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 2-amino-4-fluoro-5-(4-fluorophenyl)sulfanylbenzoate
CID 63423428
ethyl 2-amino-4-fluoro-5-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 62059327
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836
ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)oxy-4-fluorobenzoate
CID 81333635
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
methyl 2-amino-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66276994
ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
CID 165477143
3-hydroxybutyl 2-amino-4,5-difluorobenzoate
CID 113399069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The IUPAC name of ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate (CID 66277853) is ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate.
What is the SMILES notation for ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The canonical SMILES for ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate is CCOC(=O)c1cc(OC(C)C(F)(F)F)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate?
The InChIKey is HXBQQWFGUPSISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO3/c1-3-19-11(18)7-4-10(8(13)5-9(7)17)20-6(2)12(14,15)16/h4-6H,3,17H2,1-2H3.
What are the key properties of ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate?
ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate has a molecular weight of 295.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate is sourced from PubChem (CID 66277853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).