methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate

C15H13ClFNO2 — CID 164541567

IUPACmethyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2ccc(F)c(Cl)c2)cc1N
InChIInChI=1S/C15H13ClFNO2/c1-8-5-11(15(19)20-2)14(18)7-10(8)9-3-4-13(17)12(16)6-9/h3-7H,18H2,1-2H3
InChIKeyXWTJETJQFJHMQQ-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.82
Rot. Bonds2

About methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate

methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate (PubChem CID 164541567) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
PubChem CID164541567
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Namemethyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(-c2ccc(F)c(Cl)c2)cc1N
InChIInChI=1S/C15H13ClFNO2/c1-8-5-11(15(19)20-2)14(18)7-10(8)9-3-4-13(17)12(16)6-9/h3-7H,18H2,1-2H3
InChIKeyXWTJETJQFJHMQQ-UHFFFAOYSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.82
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

5-(3-chloro-4-fluorophenyl)-2,4-dimethylbenzoic acid
CID 107515684
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate
CID 156507011
methyl 2-amino-4-(5-fluoro-4-methyl-2-pyridinyl)-5-methylbenzoate
CID 164541972
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279
methyl 2-amino-5-(2-fluorophenyl)benzoate
CID 82572889
methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate
CID 171905843
methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
CID 63422352
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306502

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate?
The IUPAC name of methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate (CID 164541567) is methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate.
What is the SMILES notation for methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate?
The canonical SMILES for methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate is COC(=O)c1cc(C)c(-c2ccc(F)c(Cl)c2)cc1N.
What is the InChIKey of methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate?
The InChIKey is XWTJETJQFJHMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-8-5-11(15(19)20-2)14(18)7-10(8)9-3-4-13(17)12(16)6-9/h3-7H,18H2,1-2H3.
What are the key properties of methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate?
methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate has a molecular weight of 293.73 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate is sourced from PubChem (CID 164541567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).