N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride

C12H8BrClF7NO — CID 53437552

IUPACN-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
SMILESCOc1ccc(/N=C(\Cl)C(F)(F)C(F)(F)C(F)(F)F)c(CBr)c1
InChIInChI=1S/C12H8BrClF7NO/c1-23-7-2-3-8(6(4-7)5-13)22-9(14)10(15,16)11(17,18)12(19,20)21/h2-4H,5H2,1H3/b22-9-
InChIKeyZSKDAYLWELBABO-AFPJDJCSSA-N
MW430.55 g/mol
LogP5.69
Rot. Bonds5

About N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride

N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride (PubChem CID 53437552) has the molecular formula C12H8BrClF7NO and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride.

Molecular Properties

Compound NameN-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
PubChem CID53437552
Molecular FormulaC12H8BrClF7NO
Molecular Weight430.55 g/mol
Exact Mass428.94
IUPAC NameN-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
SMILESCOc1ccc(/N=C(\Cl)C(F)(F)C(F)(F)C(F)(F)F)c(CBr)c1
InChIInChI=1S/C12H8BrClF7NO/c1-23-7-2-3-8(6(4-7)5-13)22-9(14)10(15,16)11(17,18)12(19,20)21/h2-4H,5H2,1H3/b22-9-
InChIKeyZSKDAYLWELBABO-AFPJDJCSSA-N
XLogP5.69
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride?
The IUPAC name of N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride (CID 53437552) is N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride.
What is the SMILES notation for N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride?
The canonical SMILES for N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride is COc1ccc(/N=C(\Cl)C(F)(F)C(F)(F)C(F)(F)F)c(CBr)c1.
What is the InChIKey of N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride?
The InChIKey is ZSKDAYLWELBABO-AFPJDJCSSA-N. The full InChI is InChI=1S/C12H8BrClF7NO/c1-23-7-2-3-8(6(4-7)5-13)22-9(14)10(15,16)11(17,18)12(19,20)21/h2-4H,5H2,1H3/b22-9-.
What are the key properties of N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride?
N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride has a molecular weight of 430.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride is sourced from PubChem (CID 53437552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).