2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene

C14H19BrF4O4 — CID 70586281

IUPAC2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene
SMILESCC(F)OC1(OC(C)F)C=CC(Br)=CC1(OC(C)F)OC(C)F
InChIInChI=1S/C14H19BrF4O4/c1-8(16)20-13(21-9(2)17)6-5-12(15)7-14(13,22-10(3)18)23-11(4)19/h5-11H,1-4H3
InChIKeyGUPVGUGEZWDYLD-UHFFFAOYSA-N
MW407.20 g/mol
LogP4.56
Rot. Bonds8

About 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene

2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene (PubChem CID 70586281) has the molecular formula C14H19BrF4O4 and a molecular weight of 407.20 g/mol. Its IUPAC name is 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene
PubChem CID70586281
Molecular FormulaC14H19BrF4O4
Molecular Weight407.20 g/mol
Exact Mass406.04
IUPAC Name2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene
SMILESCC(F)OC1(OC(C)F)C=CC(Br)=CC1(OC(C)F)OC(C)F
InChIInChI=1S/C14H19BrF4O4/c1-8(16)20-13(21-9(2)17)6-5-12(15)7-14(13,22-10(3)18)23-11(4)19/h5-11H,1-4H3
InChIKeyGUPVGUGEZWDYLD-UHFFFAOYSA-N
XLogP4.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene (CID 70586281) is 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene is CC(F)OC1(OC(C)F)C=CC(Br)=CC1(OC(C)F)OC(C)F.
What is the InChIKey of 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is GUPVGUGEZWDYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF4O4/c1-8(16)20-13(21-9(2)17)6-5-12(15)7-14(13,22-10(3)18)23-11(4)19/h5-11H,1-4H3.
What are the key properties of 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene?
2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 407.20 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 70586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).