1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol

C11H6BrF9O — CID 46217842

IUPAC1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol
SMILESOC(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6BrF9O/c12-6-3-1-5(2-4-6)7(22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-4,7,22H
InChIKeyZEVIVKGHJDBGBM-UHFFFAOYSA-N
MW405.05 g/mol
LogP4.95
Rot. Bonds4

About 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol

1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol (PubChem CID 46217842) has the molecular formula C11H6BrF9O and a molecular weight of 405.05 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol
PubChem CID46217842
Molecular FormulaC11H6BrF9O
Molecular Weight405.05 g/mol
Exact Mass403.95
IUPAC Name1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol
SMILESOC(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6BrF9O/c12-6-3-1-5(2-4-6)7(22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-4,7,22H
InChIKeyZEVIVKGHJDBGBM-UHFFFAOYSA-N
XLogP4.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.05
LogP ≤ 54.95
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-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol?
The IUPAC name of 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol (CID 46217842) is 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol.
What is the SMILES notation for 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol?
The canonical SMILES for 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol is OC(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol?
The InChIKey is ZEVIVKGHJDBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF9O/c12-6-3-1-5(2-4-6)7(22)8(13,14)9(15,16)10(17,18)11(19,20)21/h1-4,7,22H.
What are the key properties of 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol?
1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol has a molecular weight of 405.05 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol is sourced from PubChem (CID 46217842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).