5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C16H8BrF7O4 — CID 157176978

IUPAC5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1F.O=C(O)c1cc(C(F)(F)C(F)(F)F)ccc1F
InChIInChI=1S/C9H4F6O2.C7H4BrFO2/c10-6-2-1-4(3-5(6)7(16)17)8(11,12)9(13,14)15;8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,16,17);1-3H,(H,10,11)
InChIKeyAOCWQEWKTZTBHF-UHFFFAOYSA-N
MW477.13 g/mol
LogP5.46
Rot. Bonds3

About 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid

5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 157176978) has the molecular formula C16H8BrF7O4 and a molecular weight of 477.13 g/mol. Its IUPAC name is 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID157176978
Molecular FormulaC16H8BrF7O4
Molecular Weight477.13 g/mol
Exact Mass475.95
IUPAC Name5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1F.O=C(O)c1cc(C(F)(F)C(F)(F)F)ccc1F
InChIInChI=1S/C9H4F6O2.C7H4BrFO2/c10-6-2-1-4(3-5(6)7(16)17)8(11,12)9(13,14)15;8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,16,17);1-3H,(H,10,11)
InChIKeyAOCWQEWKTZTBHF-UHFFFAOYSA-N
XLogP5.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.13
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N,N-dimethylbenzamide
CID 158616981
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063
4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
CID 118000585
(5-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanone
CID 43337748
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
1-[2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]ethanone
CID 169111892
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432
2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
CID 150097607
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
(5-bromo-2-fluorophenyl)-(3,4,5-trifluorophenyl)methanone
CID 79743346
1-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 83643848

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 157176978) is 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid is O=C(O)c1cc(Br)ccc1F.O=C(O)c1cc(C(F)(F)C(F)(F)F)ccc1F.
What is the InChIKey of 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is AOCWQEWKTZTBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O2.C7H4BrFO2/c10-6-2-1-4(3-5(6)7(16)17)8(11,12)9(13,14)15;8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,16,17);1-3H,(H,10,11).
What are the key properties of 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 477.13 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 157176978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).