3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

C14H6BrF5O — CID 89351150

IUPAC3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
SMILESOC1(c2c(F)c(F)c(F)c(F)c2F)Cc2cc(Br)ccc21
InChIInChI=1S/C14H6BrF5O/c15-6-1-2-7-5(3-6)4-14(7,21)8-9(16)11(18)13(20)12(19)10(8)17/h1-3,21H,4H2
InChIKeyQSYAMNMASGCOQF-UHFFFAOYSA-N
MW365.10 g/mol
LogP3.94
Rot. Bonds1

About 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (PubChem CID 89351150) has the molecular formula C14H6BrF5O and a molecular weight of 365.10 g/mol. Its IUPAC name is 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.

Molecular Properties

Compound Name3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
PubChem CID89351150
Molecular FormulaC14H6BrF5O
Molecular Weight365.10 g/mol
Exact Mass363.95
IUPAC Name3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
SMILESOC1(c2c(F)c(F)c(F)c(F)c2F)Cc2cc(Br)ccc21
InChIInChI=1S/C14H6BrF5O/c15-6-1-2-7-5(3-6)4-14(7,21)8-9(16)11(18)13(20)12(19)10(8)17/h1-3,21H,4H2
InChIKeyQSYAMNMASGCOQF-UHFFFAOYSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.10
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The IUPAC name of 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (CID 89351150) is 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.
What is the SMILES notation for 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The canonical SMILES for 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is OC1(c2c(F)c(F)c(F)c(F)c2F)Cc2cc(Br)ccc21.
What is the InChIKey of 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The InChIKey is QSYAMNMASGCOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF5O/c15-6-1-2-7-5(3-6)4-14(7,21)8-9(16)11(18)13(20)12(19)10(8)17/h1-3,21H,4H2.
What are the key properties of 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol has a molecular weight of 365.10 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(2,3,4,5,6-pentafluorophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is sourced from PubChem (CID 89351150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).