3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde

C13H4BrF13O2 — CID 146627724

IUPAC3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C13H4BrF13O2/c14-6-2-5(1-4(3-28)7(6)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27/h1-3,29H
InChIKeyYCGNSPVKBIKAET-UHFFFAOYSA-N
MW519.05 g/mol
LogP6.16
Rot. Bonds6

About 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde

3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde (PubChem CID 146627724) has the molecular formula C13H4BrF13O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde
PubChem CID146627724
Molecular FormulaC13H4BrF13O2
Molecular Weight519.05 g/mol
Exact Mass517.92
IUPAC Name3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1O
InChIInChI=1S/C13H4BrF13O2/c14-6-2-5(1-4(3-28)7(6)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27/h1-3,29H
InChIKeyYCGNSPVKBIKAET-UHFFFAOYSA-N
XLogP6.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde?
The IUPAC name of 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde (CID 146627724) is 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde.
What is the SMILES notation for 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde?
The canonical SMILES for 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde is O=Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1O.
What is the InChIKey of 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde?
The InChIKey is YCGNSPVKBIKAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrF13O2/c14-6-2-5(1-4(3-28)7(6)29)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27/h1-3,29H.
What are the key properties of 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde?
3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde has a molecular weight of 519.05 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzaldehyde is sourced from PubChem (CID 146627724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).