(2-bromo-4-fluoro-5-methoxyphenyl)methanediol

C8H8BrFO3 — CID 91467074

IUPAC(2-bromo-4-fluoro-5-methoxyphenyl)methanediol
SMILESCOc1cc(C(O)O)c(Br)cc1F
InChIInChI=1S/C8H8BrFO3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3,8,11-12H,1H3
InChIKeyGNRYDRGYQWKHED-UHFFFAOYSA-N
MW251.05 g/mol
LogP1.58
Rot. Bonds2

About (2-bromo-4-fluoro-5-methoxyphenyl)methanediol

(2-bromo-4-fluoro-5-methoxyphenyl)methanediol (PubChem CID 91467074) has the molecular formula C8H8BrFO3 and a molecular weight of 251.05 g/mol. Its IUPAC name is (2-bromo-4-fluoro-5-methoxyphenyl)methanediol.

Molecular Properties

Compound Name(2-bromo-4-fluoro-5-methoxyphenyl)methanediol
PubChem CID91467074
Molecular FormulaC8H8BrFO3
Molecular Weight251.05 g/mol
Exact Mass249.96
IUPAC Name(2-bromo-4-fluoro-5-methoxyphenyl)methanediol
SMILESCOc1cc(C(O)O)c(Br)cc1F
InChIInChI=1S/C8H8BrFO3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3,8,11-12H,1H3
InChIKeyGNRYDRGYQWKHED-UHFFFAOYSA-N
XLogP1.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluoro-5-methoxyphenyl)methanediol?
The IUPAC name of (2-bromo-4-fluoro-5-methoxyphenyl)methanediol (CID 91467074) is (2-bromo-4-fluoro-5-methoxyphenyl)methanediol.
What is the SMILES notation for (2-bromo-4-fluoro-5-methoxyphenyl)methanediol?
The canonical SMILES for (2-bromo-4-fluoro-5-methoxyphenyl)methanediol is COc1cc(C(O)O)c(Br)cc1F.
What is the InChIKey of (2-bromo-4-fluoro-5-methoxyphenyl)methanediol?
The InChIKey is GNRYDRGYQWKHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFO3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3,8,11-12H,1H3.
What are the key properties of (2-bromo-4-fluoro-5-methoxyphenyl)methanediol?
(2-bromo-4-fluoro-5-methoxyphenyl)methanediol has a molecular weight of 251.05 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluoro-5-methoxyphenyl)methanediol is sourced from PubChem (CID 91467074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).