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

C14H12ClFN2O2 — CID 107531013

IUPACmethyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2cc(F)ccc2Cl)c1N
InChIInChI=1S/C14H12ClFN2O2/c1-20-14(19)9-3-2-4-11(13(9)17)18-12-7-8(16)5-6-10(12)15/h2-7,18H,17H2,1H3
InChIKeyARIMHTHZEDMACY-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.59
Rot. Bonds3

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

methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate (PubChem CID 107531013) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
PubChem CID107531013
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Namemethyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2cc(F)ccc2Cl)c1N
InChIInChI=1S/C14H12ClFN2O2/c1-20-14(19)9-3-2-4-11(13(9)17)18-12-7-8(16)5-6-10(12)15/h2-7,18H,17H2,1H3
InChIKeyARIMHTHZEDMACY-UHFFFAOYSA-N
XLogP3.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.59
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

methyl 2-amino-3-(4-chloro-2-fluoroanilino)benzoate
CID 115545244
methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295
methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate
CID 115544660
methyl 2-amino-3-(3-fluoro-2-methylanilino)benzoate
CID 115545598
methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
CID 102854793
methyl 2-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 115546690
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-(2,5-dibromoanilino)benzoate
CID 115545220

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate?
The IUPAC name of methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate (CID 107531013) is methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate is COC(=O)c1cccc(Nc2cc(F)ccc2Cl)c1N.
What is the InChIKey of methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate?
The InChIKey is ARIMHTHZEDMACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-20-14(19)9-3-2-4-11(13(9)17)18-12-7-8(16)5-6-10(12)15/h2-7,18H,17H2,1H3.
What are the key properties of methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate?
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate has a molecular weight of 294.71 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate is sourced from PubChem (CID 107531013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).