3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene

C14H21F3O2 — CID 122631412

IUPAC3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene
SMILESC=CCC(OC(=C)C)(C(=C)C)C(F)(F)OCCCF
InChIInChI=1S/C14H21F3O2/c1-6-8-13(11(2)3,19-12(4)5)14(16,17)18-10-7-9-15/h6H,1-2,4,7-10H2,3,5H3
InChIKeyJEDTZDSMVKFMOK-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.40
Rot. Bonds10

About 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene

3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene (PubChem CID 122631412) has the molecular formula C14H21F3O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene.

Molecular Properties

Compound Name3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene
PubChem CID122631412
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene
SMILESC=CCC(OC(=C)C)(C(=C)C)C(F)(F)OCCCF
InChIInChI=1S/C14H21F3O2/c1-6-8-13(11(2)3,19-12(4)5)14(16,17)18-10-7-9-15/h6H,1-2,4,7-10H2,3,5H3
InChIKeyJEDTZDSMVKFMOK-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene?
The IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene (CID 122631412) is 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene.
What is the SMILES notation for 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene?
The canonical SMILES for 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene is C=CCC(OC(=C)C)(C(=C)C)C(F)(F)OCCCF.
What is the InChIKey of 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene?
The InChIKey is JEDTZDSMVKFMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O2/c1-6-8-13(11(2)3,19-12(4)5)14(16,17)18-10-7-9-15/h6H,1-2,4,7-10H2,3,5H3.
What are the key properties of 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene?
3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene has a molecular weight of 278.31 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene is sourced from PubChem (CID 122631412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).