ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate

C15H14ClFN2O2 — CID 107370283

IUPACethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H14ClFN2O2/c1-2-21-15(20)12-4-3-5-13(18)14(12)19-11-7-9(16)6-10(17)8-11/h3-8,19H,2,18H2,1H3
InChIKeyVUTQMJRVTHBOSY-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.98
Rot. Bonds4

About ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate

ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate (PubChem CID 107370283) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate
PubChem CID107370283
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Nameethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate
SMILESCCOC(=O)c1cccc(N)c1Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C15H14ClFN2O2/c1-2-21-15(20)12-4-3-5-13(18)14(12)19-11-7-9(16)6-10(17)8-11/h3-8,19H,2,18H2,1H3
InChIKeyVUTQMJRVTHBOSY-UHFFFAOYSA-N
XLogP3.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 3-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637830
ethyl 3-amino-2-(2-bromo-5-chloroanilino)benzoate
CID 115935390
3-amino-N-(3-chloro-5-fluorophenyl)-2-ethoxybenzamide
CID 107363411
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
CID 115934074
ethyl 3-amino-2-[(1-ethylpyrazol-4-yl)amino]benzoate
CID 115934164
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
ethyl 2-(3-chloroanilino)benzoate
CID 70679381

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate?
The IUPAC name of ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate (CID 107370283) is ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate?
The canonical SMILES for ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate is CCOC(=O)c1cccc(N)c1Nc1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate?
The InChIKey is VUTQMJRVTHBOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-2-21-15(20)12-4-3-5-13(18)14(12)19-11-7-9(16)6-10(17)8-11/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate?
ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate has a molecular weight of 308.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3-chloro-5-fluoroanilino)benzoate is sourced from PubChem (CID 107370283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).