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

C14H21F3O2 — CID 122631417

IUPAC3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene
SMILESC=CCOC(CC=C)(C(=C)C)C(F)(F)OCCCF
InChIInChI=1S/C14H21F3O2/c1-5-8-13(12(3)4,18-10-6-2)14(16,17)19-11-7-9-15/h5-6H,1-3,7-11H2,4H3
InChIKeyIGGZCJQHYGVHLM-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.05
Rot. Bonds11

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

3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene (PubChem CID 122631417) 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-2-enoxyhexa-1,5-diene.

Molecular Properties

Compound Name3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene
PubChem CID122631417
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene
SMILESC=CCOC(CC=C)(C(=C)C)C(F)(F)OCCCF
InChIInChI=1S/C14H21F3O2/c1-5-8-13(12(3)4,18-10-6-2)14(16,17)19-11-7-9-15/h5-6H,1-3,7-11H2,4H3
InChIKeyIGGZCJQHYGVHLM-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1,2,3,3-Pentafluoro-4-(2-methoxyethoxy)-4-(trifluoromethyl)hepta-1,6-diene
CID 87794360
3-[Difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-1-en-2-yloxyhexa-1,5-diene
CID 122631412
3-[Difluoro(3-fluoropropoxy)methyl]-3-ethenoxyhepta-1,6-diene
CID 122631413
3-[Difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-ol
CID 122631415
4-[Difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene
CID 122631419
[3-[Difluoro(3-fluoropropoxy)methyl]-2-methylhexa-1,5-dien-3-yl]oxymethyl-dimethylsilane
CID 159244423
4-[Difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene
CID 159845178
3-[Difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene
CID 161293361
3-Ethoxy-3-methyl-4-(trifluoromethoxy)pent-1-ene
CID 162581575
4-Prop-2-enoxy-4-(prop-2-enoxymethyl)hepta-1,6-diene
CID 10609080
2-Ethoxy-3-ethyl-3-prop-2-enoxypent-1-ene
CID 10375486
(3R,4R)-4-methyl-3,4-bis(prop-2-enoxy)hepta-1,6-diene
CID 10680564

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene?
The IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene (CID 122631417) is 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene.
What is the SMILES notation for 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene?
The canonical SMILES for 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene is C=CCOC(CC=C)(C(=C)C)C(F)(F)OCCCF.
What is the InChIKey of 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene?
The InChIKey is IGGZCJQHYGVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O2/c1-5-8-13(12(3)4,18-10-6-2)14(16,17)19-11-7-9-15/h5-6H,1-3,7-11H2,4H3.
What are the key properties of 3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene?
3-[difluoro(3-fluoropropoxy)methyl]-2-methyl-3-prop-2-enoxyhexa-1,5-diene has a molecular weight of 278.31 g/mol, XLogP of 4.05, 11 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-2-enoxyhexa-1,5-diene is sourced from PubChem (CID 122631417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).