1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol

C10HBrF6O — CID 139248157

IUPAC1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol
SMILESOc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1Br
InChIInChI=1S/C10HBrF6O/c11-3-1-2(6(14)9(17)10(3)18)5(13)8(16)7(15)4(1)12/h18H
InChIKeyKWTIKDXKZWCMPK-UHFFFAOYSA-N
MW331.01 g/mol
LogP4.14
Rot. Bonds

About 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol

1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol (PubChem CID 139248157) has the molecular formula C10HBrF6O and a molecular weight of 331.01 g/mol. Its IUPAC name is 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol.

Molecular Properties

Compound Name1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol
PubChem CID139248157
Molecular FormulaC10HBrF6O
Molecular Weight331.01 g/mol
Exact Mass329.91
IUPAC Name1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol
SMILESOc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1Br
InChIInChI=1S/C10HBrF6O/c11-3-1-2(6(14)9(17)10(3)18)5(13)8(16)7(15)4(1)12/h18H
InChIKeyKWTIKDXKZWCMPK-UHFFFAOYSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.01
LogP ≤ 54.14
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 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol?
The IUPAC name of 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol (CID 139248157) is 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol.
What is the SMILES notation for 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol?
The canonical SMILES for 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol is Oc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1Br.
What is the InChIKey of 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol?
The InChIKey is KWTIKDXKZWCMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10HBrF6O/c11-3-1-2(6(14)9(17)10(3)18)5(13)8(16)7(15)4(1)12/h18H.
What are the key properties of 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol?
1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol has a molecular weight of 331.01 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-ol is sourced from PubChem (CID 139248157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).