ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate

C10H9F4NO2 — CID 171029836

IUPACethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(F)cc(N)c1C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c1-2-17-9(16)6-3-5(11)4-7(15)8(6)10(12,13)14/h3-4H,2,15H2,1H3
InChIKeyYSQGYHNHECAMKY-UHFFFAOYSA-N
MW251.18 g/mol
LogP2.60
Rot. Bonds2

About ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate

ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 171029836) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
PubChem CID171029836
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Nameethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(F)cc(N)c1C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c1-2-17-9(16)6-3-5(11)4-7(15)8(6)10(12,13)14/h3-4H,2,15H2,1H3
InChIKeyYSQGYHNHECAMKY-UHFFFAOYSA-N
XLogP2.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
ethyl 2-amino-5-fluoro-3-iodobenzoate
CID 131313758
ethyl 2-(difluoromethyl)-6-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 133103926
ethyl 2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134679532
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66277853
ethyl 4-amino-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134677221

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate (CID 171029836) is ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(F)cc(N)c1C(F)(F)F.
What is the InChIKey of ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is YSQGYHNHECAMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2/c1-2-17-9(16)6-3-5(11)4-7(15)8(6)10(12,13)14/h3-4H,2,15H2,1H3.
What are the key properties of ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate?
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 251.18 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 171029836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).