methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate

C16H12ClF4NO2 — CID 156892243

IUPACmethyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(Cl)c(-c2cccc(C)c2C(F)(F)F)c(F)c1N
InChIInChI=1S/C16H12ClF4NO2/c1-7-4-3-5-8(12(7)16(19,20)21)11-10(17)6-9(15(23)24-2)14(22)13(11)18/h3-6H,22H2,1-2H3
InChIKeyHAFRRTMQHVGCMM-UHFFFAOYSA-N
MW361.72 g/mol
LogP4.84
Rot. Bonds2

About methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate

methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate (PubChem CID 156892243) has the molecular formula C16H12ClF4NO2 and a molecular weight of 361.72 g/mol. Its IUPAC name is methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate
PubChem CID156892243
Molecular FormulaC16H12ClF4NO2
Molecular Weight361.72 g/mol
Exact Mass361.05
IUPAC Namemethyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(Cl)c(-c2cccc(C)c2C(F)(F)F)c(F)c1N
InChIInChI=1S/C16H12ClF4NO2/c1-7-4-3-5-8(12(7)16(19,20)21)11-10(17)6-9(15(23)24-2)14(22)13(11)18/h3-6H,22H2,1-2H3
InChIKeyHAFRRTMQHVGCMM-UHFFFAOYSA-N
XLogP4.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 54.84
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 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate
CID 156797704
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate
CID 156507358
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 5-amino-3-chloro-2-(2-fluoro-6-methylanilino)benzoate
CID 107196864
methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097681
methyl 2-(2,6-dichlorophenyl)-4-fluorobenzoate
CID 119013650

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate (CID 156892243) is methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(Cl)c(-c2cccc(C)c2C(F)(F)F)c(F)c1N.
What is the InChIKey of methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is HAFRRTMQHVGCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO2/c1-7-4-3-5-8(12(7)16(19,20)21)11-10(17)6-9(15(23)24-2)14(22)13(11)18/h3-6H,22H2,1-2H3.
What are the key properties of methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate?
methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 361.72 g/mol, XLogP of 4.84, 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-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 156892243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).