2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

C16H12BrF3INO2 — CID 53484423

IUPAC2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESO=C(NCCc1cccc(OC(F)(F)F)c1)c1cccc(I)c1Br
InChIInChI=1S/C16H12BrF3INO2/c17-14-12(5-2-6-13(14)21)15(23)22-8-7-10-3-1-4-11(9-10)24-16(18,19)20/h1-6,9H,7-8H2,(H,22,23)
InChIKeyQURYLCZAFWFJNN-UHFFFAOYSA-N
MW514.08 g/mol
LogP4.92
Rot. Bonds5

About 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 53484423) has the molecular formula C16H12BrF3INO2 and a molecular weight of 514.08 g/mol. Its IUPAC name is 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID53484423
Molecular FormulaC16H12BrF3INO2
Molecular Weight514.08 g/mol
Exact Mass512.90
IUPAC Name2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESO=C(NCCc1cccc(OC(F)(F)F)c1)c1cccc(I)c1Br
InChIInChI=1S/C16H12BrF3INO2/c17-14-12(5-2-6-13(14)21)15(23)22-8-7-10-3-1-4-11(9-10)24-16(18,19)20/h1-6,9H,7-8H2,(H,22,23)
InChIKeyQURYLCZAFWFJNN-UHFFFAOYSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.08
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide
CID 176540180
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
N-methyl-4-[3-[2-[[3-(trifluoromethoxy)benzoyl]amino]ethyl]phenoxy]pyridine-2-carboxamide
CID 25050892
2-iodo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26594284
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
3,5-dibromo-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107980616
N-(2-pyridin-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 39559682
2,5-difluoro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761695
5-bromo-2-iodo-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38034888
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 53484423) is 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is O=C(NCCc1cccc(OC(F)(F)F)c1)c1cccc(I)c1Br.
What is the InChIKey of 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is QURYLCZAFWFJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3INO2/c17-14-12(5-2-6-13(14)21)15(23)22-8-7-10-3-1-4-11(9-10)24-16(18,19)20/h1-6,9H,7-8H2,(H,22,23).
What are the key properties of 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 514.08 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 53484423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).