1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol

C15H10BrF13O — CID 162347557

IUPAC1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
SMILESCC(C(O)c1ccccc1Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10BrF13O/c1-6(9(30)7-4-2-3-5-8(7)16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)29/h2-6,9,30H,1H3
InChIKeyXKWVGERVCVGEER-UHFFFAOYSA-N
MW533.12 g/mol
LogP6.86
Rot. Bonds7

About 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol

1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol (PubChem CID 162347557) has the molecular formula C15H10BrF13O and a molecular weight of 533.12 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol.

Molecular Properties

Compound Name1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
PubChem CID162347557
Molecular FormulaC15H10BrF13O
Molecular Weight533.12 g/mol
Exact Mass531.97
IUPAC Name1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
SMILESCC(C(O)c1ccccc1Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10BrF13O/c1-6(9(30)7-4-2-3-5-8(7)16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)29/h2-6,9,30H,1H3
InChIKeyXKWVGERVCVGEER-UHFFFAOYSA-N
XLogP6.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The IUPAC name of 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol (CID 162347557) is 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol.
What is the SMILES notation for 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The canonical SMILES for 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol is CC(C(O)c1ccccc1Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The InChIKey is XKWVGERVCVGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF13O/c1-6(9(30)7-4-2-3-5-8(7)16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)29/h2-6,9,30H,1H3.
What are the key properties of 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol has a molecular weight of 533.12 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol is sourced from PubChem (CID 162347557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).