1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene

C13H7BrF6O — CID 22623377

IUPAC1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene
SMILESCC(C)Oc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1Br
InChIInChI=1S/C13H7BrF6O/c1-3(2)21-13-6(14)4-5(9(17)12(13)20)8(16)11(19)10(18)7(4)15/h3H,1-2H3
InChIKeyQACOBBNQQKWBSC-UHFFFAOYSA-N
MW373.09 g/mol
LogP5.22
Rot. Bonds2

About 1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene

1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene (PubChem CID 22623377) has the molecular formula C13H7BrF6O and a molecular weight of 373.09 g/mol. Its IUPAC name is 1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene.

Molecular Properties

Compound Name1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene
PubChem CID22623377
Molecular FormulaC13H7BrF6O
Molecular Weight373.09 g/mol
Exact Mass371.96
IUPAC Name1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene
SMILESCC(C)Oc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1Br
InChIInChI=1S/C13H7BrF6O/c1-3(2)21-13-6(14)4-5(9(17)12(13)20)8(16)11(19)10(18)7(4)15/h3H,1-2H3
InChIKeyQACOBBNQQKWBSC-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.09
LogP ≤ 55.22
H-Bond Donors ≤ 50
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-hexafluoro-2-propan-2-yloxynaphthalene?
The IUPAC name of 1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene (CID 22623377) is 1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene.
What is the SMILES notation for 1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene?
The canonical SMILES for 1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene is CC(C)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-hexafluoro-2-propan-2-yloxynaphthalene?
The InChIKey is QACOBBNQQKWBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF6O/c1-3(2)21-13-6(14)4-5(9(17)12(13)20)8(16)11(19)10(18)7(4)15/h3H,1-2H3.
What are the key properties of 1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene?
1-bromo-3,4,5,6,7,8-hexafluoro-2-propan-2-yloxynaphthalene has a molecular weight of 373.09 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 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-hexafluoro-2-propan-2-yloxynaphthalene is sourced from PubChem (CID 22623377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).