2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride

C12H9ClF7NO — CID 53431893

IUPAC2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride
SMILESCOc1ccc(/N=C(\Cl)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H9ClF7NO/c1-6-5-7(22-2)3-4-8(6)21-9(13)10(14,15)11(16,17)12(18,19)20/h3-5H,1-2H3/b21-9-
InChIKeyDQIJQQYCIDPTKA-NKVSQWTQSA-N
MW351.65 g/mol
LogP5.11
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride

2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride (PubChem CID 53431893) has the molecular formula C12H9ClF7NO and a molecular weight of 351.65 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride
PubChem CID53431893
Molecular FormulaC12H9ClF7NO
Molecular Weight351.65 g/mol
Exact Mass351.03
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride
SMILESCOc1ccc(/N=C(\Cl)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H9ClF7NO/c1-6-5-7(22-2)3-4-8(6)21-9(13)10(14,15)11(16,17)12(18,19)20/h3-5H,1-2H3/b21-9-
InChIKeyDQIJQQYCIDPTKA-NKVSQWTQSA-N
XLogP5.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.65
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-methoxyaniline
CID 7610
4-Methoxy-2-methylphenyl isocyanate
CID 2734905
(1Z)-N-[2-(Bromomethyl)-4-methoxyphenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
CID 53437552
2,2,2-Trifluoro-N-(4-methoxyphenyl)acetimidoyl Chloride
CID 10421682
1-Isocyano-4-methoxy-2-methylbenzene
CID 55253039
4-Methoxy-2-methylphenyl isothiocyanate
CID 142405
4-(Difluoromethoxy)-2-methylaniline
CID 7019303
4-Methoxy-2-methylaniline hydrochloride
CID 22408455
2-Methyl-4-(trifluoromethoxy)aniline
CID 2775546
1-Isocyanato-2-methyl-4-(trifluoromethoxy)benzene
CID 14425155
4-Methoxy-2-(trifluoromethyl)aniline
CID 22601721
5-Fluoro-4-methoxy-2-methylaniline
CID 69670938

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride (CID 53431893) is 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride is COc1ccc(/N=C(\Cl)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride?
The InChIKey is DQIJQQYCIDPTKA-NKVSQWTQSA-N. The full InChI is InChI=1S/C12H9ClF7NO/c1-6-5-7(22-2)3-4-8(6)21-9(13)10(14,15)11(16,17)12(18,19)20/h3-5H,1-2H3/b21-9-.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride?
2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride has a molecular weight of 351.65 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-(4-methoxy-2-methylphenyl)butanimidoyl chloride is sourced from PubChem (CID 53431893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).