4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide

C12H19F2NO — CID 123964128

IUPAC4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide
SMILESCCC(=CC(=C(C)CC)C(F)F)C(=O)NC
InChIInChI=1S/C12H19F2NO/c1-5-8(3)10(11(13)14)7-9(6-2)12(16)15-4/h7,11H,5-6H2,1-4H3,(H,15,16)
InChIKeyJIGCHFQXVDRLKO-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.06
Rot. Bonds5

About 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide

4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide (PubChem CID 123964128) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide.

Molecular Properties

Compound Name4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide
PubChem CID123964128
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide
SMILESCCC(=CC(=C(C)CC)C(F)F)C(=O)NC
InChIInChI=1S/C12H19F2NO/c1-5-8(3)10(11(13)14)7-9(6-2)12(16)15-4/h7,11H,5-6H2,1-4H3,(H,15,16)
InChIKeyJIGCHFQXVDRLKO-UHFFFAOYSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-N,5-dimethylhepta-2,4-dienamide?
The IUPAC name of 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide (CID 123964128) is 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide.
What is the SMILES notation for 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide?
The canonical SMILES for 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide is CCC(=CC(=C(C)CC)C(F)F)C(=O)NC.
What is the InChIKey of 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide?
The InChIKey is JIGCHFQXVDRLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-5-8(3)10(11(13)14)7-9(6-2)12(16)15-4/h7,11H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide?
4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide has a molecular weight of 231.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-ethyl-N,5-dimethylhepta-2,4-dienamide is sourced from PubChem (CID 123964128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).