2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol

C6H4BrF9O — CID 13198227

IUPAC2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol
SMILESOCC(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4BrF9O/c7-2(1-17)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,17H,1H2
InChIKeyXIZZECGIOVVYHB-UHFFFAOYSA-N
MW342.98 g/mol
LogP3.21
Rot. Bonds4

About 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol

2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol (PubChem CID 13198227) has the molecular formula C6H4BrF9O and a molecular weight of 342.98 g/mol. Its IUPAC name is 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol.

Molecular Properties

Compound Name2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol
PubChem CID13198227
Molecular FormulaC6H4BrF9O
Molecular Weight342.98 g/mol
Exact Mass341.93
IUPAC Name2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol
SMILESOCC(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H4BrF9O/c7-2(1-17)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,17H,1H2
InChIKeyXIZZECGIOVVYHB-UHFFFAOYSA-N
XLogP3.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.98
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol?
The IUPAC name of 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol (CID 13198227) is 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol.
What is the SMILES notation for 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol?
The canonical SMILES for 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol is OCC(Br)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol?
The InChIKey is XIZZECGIOVVYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF9O/c7-2(1-17)3(8,9)4(10,11)5(12,13)6(14,15)16/h2,17H,1H2.
What are the key properties of 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol?
2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol has a molecular weight of 342.98 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol is sourced from PubChem (CID 13198227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).