1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene

C12H13F9O — CID 89334163

IUPAC1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene
SMILESC=CCC(CC(F)=C(F)F)CC(OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F9O/c1-3-4-7(5-8(13)9(14)15)6-10(22-2,11(16,17)18)12(19,20)21/h3,7H,1,4-6H2,2H3
InChIKeyZUCRVQUEVWQIAW-UHFFFAOYSA-N
MW344.22 g/mol
LogP5.55
Rot. Bonds7

About 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene

1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene (PubChem CID 89334163) has the molecular formula C12H13F9O and a molecular weight of 344.22 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene.

Molecular Properties

Compound Name1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene
PubChem CID89334163
Molecular FormulaC12H13F9O
Molecular Weight344.22 g/mol
Exact Mass344.08
IUPAC Name1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene
SMILESC=CCC(CC(F)=C(F)F)CC(OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F9O/c1-3-4-7(5-8(13)9(14)15)6-10(22-2,11(16,17)18)12(19,20)21/h3,7H,1,4-6H2,2H3
InChIKeyZUCRVQUEVWQIAW-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.22
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene?
The IUPAC name of 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene (CID 89334163) is 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene.
What is the SMILES notation for 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene?
The canonical SMILES for 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene is C=CCC(CC(F)=C(F)F)CC(OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene?
The InChIKey is ZUCRVQUEVWQIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F9O/c1-3-4-7(5-8(13)9(14)15)6-10(22-2,11(16,17)18)12(19,20)21/h3,7H,1,4-6H2,2H3.
What are the key properties of 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene?
1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene has a molecular weight of 344.22 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]hepta-1,6-diene is sourced from PubChem (CID 89334163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).