3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene

C10H15F3O2 — CID 176949991

IUPAC3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene
SMILESC=CC(C=C)(COCOCCF)C(F)F
InChIInChI=1S/C10H15F3O2/c1-3-10(4-2,9(12)13)7-15-8-14-6-5-11/h3-4,9H,1-2,5-8H2
InChIKeyLLKBVXHAHGJALB-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.57
Rot. Bonds9

About 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene

3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene (PubChem CID 176949991) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene.

Molecular Properties

Compound Name3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene
PubChem CID176949991
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene
SMILESC=CC(C=C)(COCOCCF)C(F)F
InChIInChI=1S/C10H15F3O2/c1-3-10(4-2,9(12)13)7-15-8-14-6-5-11/h3-4,9H,1-2,5-8H2
InChIKeyLLKBVXHAHGJALB-UHFFFAOYSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene?
The IUPAC name of 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene (CID 176949991) is 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene.
What is the SMILES notation for 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene?
The canonical SMILES for 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene is C=CC(C=C)(COCOCCF)C(F)F.
What is the InChIKey of 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene?
The InChIKey is LLKBVXHAHGJALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-3-10(4-2,9(12)13)7-15-8-14-6-5-11/h3-4,9H,1-2,5-8H2.
What are the key properties of 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene?
3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene has a molecular weight of 224.22 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3-(2-fluoroethoxymethoxymethyl)penta-1,4-diene is sourced from PubChem (CID 176949991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).