3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol

C22H16BrF13O — CID 162347987

IUPAC3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol
SMILESCC(c1ccccc1)C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C22H16BrF13O/c1-12(13-7-3-2-4-8-13)16(37,14-9-5-6-10-15(14)23)11-17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)36/h2-10,12,37H,11H2,1H3
InChIKeyBCXUISTXMINDOE-UHFFFAOYSA-N
MW623.25 g/mol
LogP8.57
Rot. Bonds9

About 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol

3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol (PubChem CID 162347987) has the molecular formula C22H16BrF13O and a molecular weight of 623.25 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol.

Molecular Properties

Compound Name3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol
PubChem CID162347987
Molecular FormulaC22H16BrF13O
Molecular Weight623.25 g/mol
Exact Mass622.02
IUPAC Name3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol
SMILESCC(c1ccccc1)C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C22H16BrF13O/c1-12(13-7-3-2-4-8-13)16(37,14-9-5-6-10-15(14)23)11-17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)36/h2-10,12,37H,11H2,1H3
InChIKeyBCXUISTXMINDOE-UHFFFAOYSA-N
XLogP8.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.25
LogP ≤ 58.57
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 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol?
The IUPAC name of 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol (CID 162347987) is 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol.
What is the SMILES notation for 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol?
The canonical SMILES for 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol is CC(c1ccccc1)C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol?
The InChIKey is BCXUISTXMINDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF13O/c1-12(13-7-3-2-4-8-13)16(37,14-9-5-6-10-15(14)23)11-17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)36/h2-10,12,37H,11H2,1H3.
What are the key properties of 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol?
3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol has a molecular weight of 623.25 g/mol, XLogP of 8.57, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol is sourced from PubChem (CID 162347987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).