ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate

C16H14F3NO2 — CID 134624138

IUPACethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C16H14F3NO2/c1-2-22-15(21)13-8-5-11(9-14(13)20)10-3-6-12(7-4-10)16(17,18)19/h3-9H,2,20H2,1H3
InChIKeyRORJOOMXRJNKKQ-UHFFFAOYSA-N
MW309.29 g/mol
LogP4.13
Rot. Bonds3

About ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate

ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 134624138) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID134624138
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Nameethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C16H14F3NO2/c1-2-22-15(21)13-8-5-11(9-14(13)20)10-3-6-12(7-4-10)16(17,18)19/h3-9H,2,20H2,1H3
InChIKeyRORJOOMXRJNKKQ-UHFFFAOYSA-N
XLogP4.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 54.13
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 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
2-ethyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 81288373
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate (CID 134624138) is ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1N.
What is the InChIKey of ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is RORJOOMXRJNKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-2-22-15(21)13-8-5-11(9-14(13)20)10-3-6-12(7-4-10)16(17,18)19/h3-9H,2,20H2,1H3.
What are the key properties of ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate?
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 309.29 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 134624138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).