4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane

C9H9BrFIO3 — CID 175531918

IUPAC4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane
SMILESCCI.O=C(O)c1cc(F)c(Br)cc1O
InChIInChI=1S/C7H4BrFO3.C2H5I/c8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-3/h1-2,10H,(H,11,12);2H2,1H3
InChIKeyADVPAVYTURCXCR-UHFFFAOYSA-N
MW390.97 g/mol
LogP3.43
Rot. Bonds1

About 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane

4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane (PubChem CID 175531918) has the molecular formula C9H9BrFIO3 and a molecular weight of 390.97 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane
PubChem CID175531918
Molecular FormulaC9H9BrFIO3
Molecular Weight390.97 g/mol
Exact Mass389.88
IUPAC Name4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane
SMILESCCI.O=C(O)c1cc(F)c(Br)cc1O
InChIInChI=1S/C7H4BrFO3.C2H5I/c8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-3/h1-2,10H,(H,11,12);2H2,1H3
InChIKeyADVPAVYTURCXCR-UHFFFAOYSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.97
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-5-fluoro-2-hydroxyphenyl)ethanone
CID 53402856
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
1-(5-bromo-4-fluoro-2-hydroxyphenyl)ethanone;ethane
CID 155744413
2-bromo-4-fluoro-5-hydroxybenzoic acid
CID 66545185
5-bromo-4-ethyl-2-fluorobenzoic acid
CID 58909932
2-amino-5-bromo-4-fluorobenzoic acid;hydrochloride
CID 146196960
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
4-bromo-2-hydroxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 66611704
5-fluoro-4-formyl-2-hydroxybenzoic acid
CID 170993880

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane?
The IUPAC name of 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane (CID 175531918) is 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane.
What is the SMILES notation for 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane?
The canonical SMILES for 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane is CCI.O=C(O)c1cc(F)c(Br)cc1O.
What is the InChIKey of 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane?
The InChIKey is ADVPAVYTURCXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrFO3.C2H5I/c8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-3/h1-2,10H,(H,11,12);2H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane?
4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane has a molecular weight of 390.97 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-hydroxybenzoic acid;iodoethane is sourced from PubChem (CID 175531918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).