2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate

C16H12BrF3N2O3 — CID 75450742

IUPAC2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate
SMILESO=C(NCCOC(=O)c1ccc(Br)cc1C(F)(F)F)c1ccncc1
InChIInChI=1S/C16H12BrF3N2O3/c17-11-1-2-12(13(9-11)16(18,19)20)15(24)25-8-7-22-14(23)10-3-5-21-6-4-10/h1-6,9H,7-8H2,(H,22,23)
InChIKeyAQRNGRDHRBYSAJ-UHFFFAOYSA-N
MW417.18 g/mol
LogP3.45
Rot. Bonds5

About 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate

2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate (PubChem CID 75450742) has the molecular formula C16H12BrF3N2O3 and a molecular weight of 417.18 g/mol. Its IUPAC name is 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate
PubChem CID75450742
Molecular FormulaC16H12BrF3N2O3
Molecular Weight417.18 g/mol
Exact Mass416.00
IUPAC Name2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate
SMILESO=C(NCCOC(=O)c1ccc(Br)cc1C(F)(F)F)c1ccncc1
InChIInChI=1S/C16H12BrF3N2O3/c17-11-1-2-12(13(9-11)16(18,19)20)15(24)25-8-7-22-14(23)10-3-5-21-6-4-10/h1-6,9H,7-8H2,(H,22,23)
InChIKeyAQRNGRDHRBYSAJ-UHFFFAOYSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzamidoethyl pyridine-4-carboxylate
CID 2174536
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]pyridine-4-carboxamide
CID 108542424
2-(pyridine-4-carbonylamino)ethyl 5-chloro-2-methoxybenzoate
CID 60592379
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
4-bromo-N-(2-but-3-enoxyethyl)-2-(trifluoromethyl)benzamide
CID 103925091
4-bromo-N-(2-methylsulfanylethyl)-2-(trifluoromethyl)benzamide
CID 113352612
4-bromo-N-(6-hydroxyhexyl)-2-(trifluoromethyl)benzamide
CID 103925383
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
2-(pyridine-4-carbonylamino)ethyl 1H-indole-7-carboxylate
CID 71869452
2-(pyridine-4-carbonylamino)ethyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 75416268

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate?
The IUPAC name of 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate (CID 75450742) is 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate is O=C(NCCOC(=O)c1ccc(Br)cc1C(F)(F)F)c1ccncc1.
What is the InChIKey of 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate?
The InChIKey is AQRNGRDHRBYSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O3/c17-11-1-2-12(13(9-11)16(18,19)20)15(24)25-8-7-22-14(23)10-3-5-21-6-4-10/h1-6,9H,7-8H2,(H,22,23).
What are the key properties of 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate?
2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate has a molecular weight of 417.18 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-4-carbonylamino)ethyl 4-bromo-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 75450742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).