4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide

C10H8BrF3INO — CID 107333591

IUPAC4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
SMILESO=C(NCCI)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H8BrF3INO/c11-6-1-2-7(9(17)16-4-3-15)8(5-6)10(12,13)14/h1-2,5H,3-4H2,(H,16,17)
InChIKeyPBKOPYIVCOSONT-UHFFFAOYSA-N
MW421.98 g/mol
LogP3.63
Rot. Bonds3

About 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide

4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide (PubChem CID 107333591) has the molecular formula C10H8BrF3INO and a molecular weight of 421.98 g/mol. Its IUPAC name is 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
PubChem CID107333591
Molecular FormulaC10H8BrF3INO
Molecular Weight421.98 g/mol
Exact Mass420.88
IUPAC Name4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
SMILESO=C(NCCI)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H8BrF3INO/c11-6-1-2-7(9(17)16-4-3-15)8(5-6)10(12,13)14/h1-2,5H,3-4H2,(H,16,17)
InChIKeyPBKOPYIVCOSONT-UHFFFAOYSA-N
XLogP3.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
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-ethylsulfinylethyl)-2-(trifluoromethyl)benzamide
CID 103925011
4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
CID 103925344
4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 103925334
4-bromo-N-[(1-hydroxycyclopentyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925298
4-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)benzamide
CID 105343037
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide (CID 107333591) is 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide is O=C(NCCI)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide?
The InChIKey is PBKOPYIVCOSONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3INO/c11-6-1-2-7(9(17)16-4-3-15)8(5-6)10(12,13)14/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide?
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide has a molecular weight of 421.98 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 107333591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).