4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene

C14H21F3O2 — CID 122631419

IUPAC4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene
SMILESC=CCC(CC=C)(OC(=C)C)C(F)(F)OCCCF
InChIInChI=1S/C14H21F3O2/c1-5-8-13(9-6-2,19-12(3)4)14(16,17)18-11-7-10-15/h5-6H,1-3,7-11H2,4H3
InChIKeyWAJMUMMGSSWHNH-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.40
Rot. Bonds11

About 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene

4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene (PubChem CID 122631419) has the molecular formula C14H21F3O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene.

Molecular Properties

Compound Name4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene
PubChem CID122631419
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene
SMILESC=CCC(CC=C)(OC(=C)C)C(F)(F)OCCCF
InChIInChI=1S/C14H21F3O2/c1-5-8-13(9-6-2,19-12(3)4)14(16,17)18-11-7-10-15/h5-6H,1-3,7-11H2,4H3
InChIKeyWAJMUMMGSSWHNH-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene?
The IUPAC name of 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene (CID 122631419) is 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene.
What is the SMILES notation for 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene?
The canonical SMILES for 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene is C=CCC(CC=C)(OC(=C)C)C(F)(F)OCCCF.
What is the InChIKey of 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene?
The InChIKey is WAJMUMMGSSWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O2/c1-5-8-13(9-6-2,19-12(3)4)14(16,17)18-11-7-10-15/h5-6H,1-3,7-11H2,4H3.
What are the key properties of 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene?
4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene has a molecular weight of 278.31 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene is sourced from PubChem (CID 122631419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).