4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride

C7H7ClF2O — CID 123527207

IUPAC4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride
SMILESC=C(C=C(C)C(=O)Cl)C(F)F
InChIInChI=1S/C7H7ClF2O/c1-4(6(8)11)3-5(2)7(9)10/h3,7H,2H2,1H3
InChIKeyRYKQOTHKQNXACL-UHFFFAOYSA-N
MW180.58 g/mol
LogP2.52
Rot. Bonds3

About 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride

4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride (PubChem CID 123527207) has the molecular formula C7H7ClF2O and a molecular weight of 180.58 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride.

Molecular Properties

Compound Name4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride
PubChem CID123527207
Molecular FormulaC7H7ClF2O
Molecular Weight180.58 g/mol
Exact Mass180.02
IUPAC Name4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride
SMILESC=C(C=C(C)C(=O)Cl)C(F)F
InChIInChI=1S/C7H7ClF2O/c1-4(6(8)11)3-5(2)7(9)10/h3,7H,2H2,1H3
InChIKeyRYKQOTHKQNXACL-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride?
The IUPAC name of 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride (CID 123527207) is 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride.
What is the SMILES notation for 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride?
The canonical SMILES for 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride is C=C(C=C(C)C(=O)Cl)C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride?
The InChIKey is RYKQOTHKQNXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2O/c1-4(6(8)11)3-5(2)7(9)10/h3,7H,2H2,1H3.
What are the key properties of 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride?
4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride has a molecular weight of 180.58 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-methylpenta-2,4-dienoyl chloride is sourced from PubChem (CID 123527207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).