3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

C14H6BrF5O — CID 89351151

IUPAC3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
SMILESOC1(c2ccccc2)c2c(F)c(F)c(Br)c(F)c2C1(F)F
InChIInChI=1S/C14H6BrF5O/c15-9-10(16)8-7(11(17)12(9)18)13(21,14(8,19)20)6-4-2-1-3-5-6/h1-5,21H
InChIKeyHGVQCJCPPBGNFE-UHFFFAOYSA-N
MW365.10 g/mol
LogP4.21
Rot. Bonds1

About 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (PubChem CID 89351151) has the molecular formula C14H6BrF5O and a molecular weight of 365.10 g/mol. Its IUPAC name is 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.

Molecular Properties

Compound Name3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
PubChem CID89351151
Molecular FormulaC14H6BrF5O
Molecular Weight365.10 g/mol
Exact Mass363.95
IUPAC Name3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
SMILESOC1(c2ccccc2)c2c(F)c(F)c(Br)c(F)c2C1(F)F
InChIInChI=1S/C14H6BrF5O/c15-9-10(16)8-7(11(17)12(9)18)13(21,14(8,19)20)6-4-2-1-3-5-6/h1-5,21H
InChIKeyHGVQCJCPPBGNFE-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
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-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The IUPAC name of 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (CID 89351151) is 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.
What is the SMILES notation for 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The canonical SMILES for 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is OC1(c2ccccc2)c2c(F)c(F)c(Br)c(F)c2C1(F)F.
What is the InChIKey of 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The InChIKey is HGVQCJCPPBGNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF5O/c15-9-10(16)8-7(11(17)12(9)18)13(21,14(8,19)20)6-4-2-1-3-5-6/h1-5,21H.
What are the key properties of 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol has a molecular weight of 365.10 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4,5,8,8-pentafluoro-7-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is sourced from PubChem (CID 89351151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).