ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate

C11H9BrF3NO3 — CID 10065821

IUPACethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCOC(=O)c1cc(Br)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO3/c1-2-19-9(17)7-5-6(12)3-4-8(7)16-10(18)11(13,14)15/h3-5H,2H2,1H3,(H,16,18)
InChIKeyHPPKBQJCGRODMH-UHFFFAOYSA-N
MW340.10 g/mol
LogP3.13
Rot. Bonds3

About ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate

ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 10065821) has the molecular formula C11H9BrF3NO3 and a molecular weight of 340.10 g/mol. Its IUPAC name is ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID10065821
Molecular FormulaC11H9BrF3NO3
Molecular Weight340.10 g/mol
Exact Mass338.97
IUPAC Nameethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCOC(=O)c1cc(Br)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C11H9BrF3NO3/c1-2-19-9(17)7-5-6(12)3-4-8(7)16-10(18)11(13,14)15/h3-5H,2H2,1H3,(H,16,18)
InChIKeyHPPKBQJCGRODMH-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl 6-chloro-4-[(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
CID 86657942
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]benzoate
CID 110428281
ethyl 5-amino-2-(2,5-dibromoanilino)benzoate
CID 63423432
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 166118947
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 10065821) is ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate is CCOC(=O)c1cc(Br)ccc1NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is HPPKBQJCGRODMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO3/c1-2-19-9(17)7-5-6(12)3-4-8(7)16-10(18)11(13,14)15/h3-5H,2H2,1H3,(H,16,18).
What are the key properties of ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 340.10 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 10065821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).