5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid

C5H3BrF6O2 — CID 57367966

IUPAC5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)C(F)(F)Br
InChIInChI=1S/C5H3BrF6O2/c6-5(11,12)4(9,10)3(7,8)1-2(13)14/h1H2,(H,13,14)
InChIKeyRFSOLQKIQNAATJ-UHFFFAOYSA-N
MW288.97 g/mol
LogP2.72
Rot. Bonds4

About 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid

5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid (PubChem CID 57367966) has the molecular formula C5H3BrF6O2 and a molecular weight of 288.97 g/mol. Its IUPAC name is 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid.

Molecular Properties

Compound Name5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid
PubChem CID57367966
Molecular FormulaC5H3BrF6O2
Molecular Weight288.97 g/mol
Exact Mass287.92
IUPAC Name5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)C(F)(F)Br
InChIInChI=1S/C5H3BrF6O2/c6-5(11,12)4(9,10)3(7,8)1-2(13)14/h1H2,(H,13,14)
InChIKeyRFSOLQKIQNAATJ-UHFFFAOYSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 52.72
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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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764
3,3,4,4-tetrafluoro-4-hydroxybutanoic acid
CID 174998564
4-chloro-3,3,4,4-tetrafluorobutanoic acid
CID 15544179
3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
CID 170638924
4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid
CID 13147761
4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
CID 139080677
3,3,4,4,5-pentafluoroheptanoic acid
CID 87292371
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
3,3,4,4-tetrafluorobutanoic acid
CID 29005286
4-bromo-4,4-difluoro-3-oxobutanoic acid
CID 101116106
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecanoate
CID 23685990

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid?
The IUPAC name of 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid (CID 57367966) is 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid.
What is the SMILES notation for 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid?
The canonical SMILES for 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid is O=C(O)CC(F)(F)C(F)(F)C(F)(F)Br.
What is the InChIKey of 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid?
The InChIKey is RFSOLQKIQNAATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrF6O2/c6-5(11,12)4(9,10)3(7,8)1-2(13)14/h1H2,(H,13,14).
What are the key properties of 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid?
5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid has a molecular weight of 288.97 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid is sourced from PubChem (CID 57367966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).