methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate

C14H9ClF3NO2 — CID 156507011

IUPACmethyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(-c2c(F)cc(F)cc2F)cc1N
InChIInChI=1S/C14H9ClF3NO2/c1-21-14(20)8-4-9(15)7(5-12(8)19)13-10(17)2-6(16)3-11(13)18/h2-5H,19H2,1H3
InChIKeyUMLFQPZOHVVTLC-UHFFFAOYSA-N
MW315.68 g/mol
LogP3.79
Rot. Bonds2

About methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate

methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate (PubChem CID 156507011) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate
PubChem CID156507011
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Namemethyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate
SMILESCOC(=O)c1cc(Cl)c(-c2c(F)cc(F)cc2F)cc1N
InChIInChI=1S/C14H9ClF3NO2/c1-21-14(20)8-4-9(15)7(5-12(8)19)13-10(17)2-6(16)3-11(13)18/h2-5H,19H2,1H3
InChIKeyUMLFQPZOHVVTLC-UHFFFAOYSA-N
XLogP3.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 53.79
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

methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
CID 164541567
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 2-amino-5-(3,5-dichloroanilino)-4-fluorobenzoate
CID 63425376
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
CID 63422352
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate?
The IUPAC name of methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate (CID 156507011) is methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate?
The canonical SMILES for methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate is COC(=O)c1cc(Cl)c(-c2c(F)cc(F)cc2F)cc1N.
What is the InChIKey of methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate?
The InChIKey is UMLFQPZOHVVTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c1-21-14(20)8-4-9(15)7(5-12(8)19)13-10(17)2-6(16)3-11(13)18/h2-5H,19H2,1H3.
What are the key properties of methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate?
methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate has a molecular weight of 315.68 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate is sourced from PubChem (CID 156507011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).