methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate

C12H10Br2F3NO3 — CID 103492494

IUPACmethyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H10Br2F3NO3/c1-21-11(20)9(14)5-18-10(19)7-4-6(12(15,16)17)2-3-8(7)13/h2-4,9H,5H2,1H3,(H,18,19)
InChIKeyFUHRIBQMWYWOKB-UHFFFAOYSA-N
MW433.02 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate

methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 103492494) has the molecular formula C12H10Br2F3NO3 and a molecular weight of 433.02 g/mol. Its IUPAC name is methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID103492494
Molecular FormulaC12H10Br2F3NO3
Molecular Weight433.02 g/mol
Exact Mass430.90
IUPAC Namemethyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H10Br2F3NO3/c1-21-11(20)9(14)5-18-10(19)7-4-6(12(15,16)17)2-3-8(7)13/h2-4,9H,5H2,1H3,(H,18,19)
InChIKeyFUHRIBQMWYWOKB-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 103819616
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
CID 115742493
2-amino-N-(2-ethylbutyl)-5-(trifluoromethyl)benzamide
CID 115738184
2-methoxy-N-(2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 167264759
2-bromo-N-[(1-ethylcyclopropyl)methyl]-5-(trifluoromethyl)benzamide
CID 103816659
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
methyl 3-[(2,5-dibromobenzoyl)amino]-2-hydroxypropanoate
CID 104920530
(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 104965036
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)benzamide
CID 115455978
2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
CID 103819806

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate (CID 103492494) is methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate is COC(=O)C(Br)CNC(=O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is FUHRIBQMWYWOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2F3NO3/c1-21-11(20)9(14)5-18-10(19)7-4-6(12(15,16)17)2-3-8(7)13/h2-4,9H,5H2,1H3,(H,18,19).
What are the key properties of methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate?
methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 433.02 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 103492494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).