methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate

C15H12BrClFNO2 — CID 60994342

IUPACmethyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate
SMILESCOC(=O)C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1F
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)14(12-8-9(16)2-7-13(12)18)19-11-5-3-10(17)4-6-11/h2-8,14,19H,1H3
InChIKeyOTAGSMFOJGDOLY-UHFFFAOYSA-N
MW372.62 g/mol
LogP4.57
Rot. Bonds4

About methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate

methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate (PubChem CID 60994342) has the molecular formula C15H12BrClFNO2 and a molecular weight of 372.62 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate
PubChem CID60994342
Molecular FormulaC15H12BrClFNO2
Molecular Weight372.62 g/mol
Exact Mass370.97
IUPAC Namemethyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate
SMILESCOC(=O)C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1F
InChIInChI=1S/C15H12BrClFNO2/c1-21-15(20)14(12-8-9(16)2-7-13(12)18)19-11-5-3-10(17)4-6-11/h2-8,14,19H,1H3
InChIKeyOTAGSMFOJGDOLY-UHFFFAOYSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromoanilino)-2-(2,4-difluorophenyl)acetate
CID 60993846
2-(5-bromo-2-fluorophenyl)-2-(4-fluoroanilino)acetamide
CID 61004958
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl 2-(3-bromoanilino)-2-(2-fluorophenyl)acetate
CID 60992716
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
2-(5-chloro-2-fluorophenyl)-2-(4-methoxyanilino)acetic acid
CID 114843642
2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)acetamide
CID 61005182
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate?
The IUPAC name of methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate (CID 60994342) is methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate.
What is the SMILES notation for methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate?
The canonical SMILES for methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate is COC(=O)C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1F.
What is the InChIKey of methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate?
The InChIKey is OTAGSMFOJGDOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO2/c1-21-15(20)14(12-8-9(16)2-7-13(12)18)19-11-5-3-10(17)4-6-11/h2-8,14,19H,1H3.
What are the key properties of methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate?
methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate has a molecular weight of 372.62 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate is sourced from PubChem (CID 60994342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).