N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride

C11H6Cl2F7N — CID 139228945

IUPACN-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
SMILESFC(F)(F)C(F)(F)C(F)(F)/C(Cl)=N/c1ccccc1CCl
InChIInChI=1S/C11H6Cl2F7N/c12-5-6-3-1-2-4-7(6)21-8(13)9(14,15)10(16,17)11(18,19)20/h1-4H,5H2/b21-8-
InChIKeyBFLQODVVDANOPB-WNFQYIGGSA-N
MW356.07 g/mol
LogP5.53
Rot. Bonds4

About N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride

N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride (PubChem CID 139228945) has the molecular formula C11H6Cl2F7N and a molecular weight of 356.07 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
PubChem CID139228945
Molecular FormulaC11H6Cl2F7N
Molecular Weight356.07 g/mol
Exact Mass354.98
IUPAC NameN-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
SMILESFC(F)(F)C(F)(F)C(F)(F)/C(Cl)=N/c1ccccc1CCl
InChIInChI=1S/C11H6Cl2F7N/c12-5-6-3-1-2-4-7(6)21-8(13)9(14,15)10(16,17)11(18,19)20/h1-4H,5H2/b21-8-
InChIKeyBFLQODVVDANOPB-WNFQYIGGSA-N
XLogP5.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.07
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride?
The IUPAC name of N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride (CID 139228945) is N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride is FC(F)(F)C(F)(F)C(F)(F)/C(Cl)=N/c1ccccc1CCl.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride?
The InChIKey is BFLQODVVDANOPB-WNFQYIGGSA-N. The full InChI is InChI=1S/C11H6Cl2F7N/c12-5-6-3-1-2-4-7(6)21-8(13)9(14,15)10(16,17)11(18,19)20/h1-4H,5H2/b21-8-.
What are the key properties of N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride?
N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride has a molecular weight of 356.07 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride is sourced from PubChem (CID 139228945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).