ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate

C15H14ClFN2O2 — CID 115545226

IUPACethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc(Cl)c(F)c2)c1N
InChIInChI=1S/C15H14ClFN2O2/c1-2-21-15(20)10-4-3-5-13(14(10)18)19-9-6-7-11(16)12(17)8-9/h3-8,19H,2,18H2,1H3
InChIKeyJJTRDAAZOHIALX-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.98
Rot. Bonds4

About ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate

ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate (PubChem CID 115545226) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate
PubChem CID115545226
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Nameethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc(Cl)c(F)c2)c1N
InChIInChI=1S/C15H14ClFN2O2/c1-2-21-15(20)10-4-3-5-13(14(10)18)19-9-6-7-11(16)12(17)8-9/h3-8,19H,2,18H2,1H3
InChIKeyJJTRDAAZOHIALX-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 2-amino-3-(3-fluoro-4-methylanilino)benzoate
CID 115544518
ethyl 2-amino-3-(4-bromo-3-fluoroanilino)benzoate
CID 115546383
ethyl 2-amino-5-(4-chloro-3-fluoroanilino)benzoate
CID 63423525
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
ethyl 2-amino-3-(5-bromo-2-fluoroanilino)benzoate
CID 115544859
ethyl 2-amino-5-(2,3-dichloroanilino)benzoate
CID 63425312
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013
ethyl 2-amino-5-(2,4-dichloroanilino)benzoate
CID 63425547
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate?
The IUPAC name of ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate (CID 115545226) is ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate is CCOC(=O)c1cccc(Nc2ccc(Cl)c(F)c2)c1N.
What is the InChIKey of ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate?
The InChIKey is JJTRDAAZOHIALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-2-21-15(20)10-4-3-5-13(14(10)18)19-9-6-7-11(16)12(17)8-9/h3-8,19H,2,18H2,1H3.
What are the key properties of ethyl 2-amino-3-(4-chloro-3-fluoroanilino)benzoate?
ethyl 2-amino-3-(4-chloro-3-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 2-amino-3-(4-chloro-3-fluoroanilino)benzoate is sourced from PubChem (CID 115545226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).