3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde

C8H6BrFO3 — CID 84706801

IUPAC3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde
SMILESCOc1cc(O)c(C=O)c(F)c1Br
InChIInChI=1S/C8H6BrFO3/c1-13-6-2-5(12)4(3-11)8(10)7(6)9/h2-3,12H,1H3
InChIKeyAPSACBCCLGWSMX-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.11
Rot. Bonds2

About 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde

3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde (PubChem CID 84706801) has the molecular formula C8H6BrFO3 and a molecular weight of 249.03 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde
PubChem CID84706801
Molecular FormulaC8H6BrFO3
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Name3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde
SMILESCOc1cc(O)c(C=O)c(F)c1Br
InChIInChI=1S/C8H6BrFO3/c1-13-6-2-5(12)4(3-11)8(10)7(6)9/h2-3,12H,1H3
InChIKeyAPSACBCCLGWSMX-UHFFFAOYSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dihydroxy-2,4-dimethoxybenzaldehyde
CID 24879948
2,4-dihydroxy-3,6-dimethoxybenzaldehyde
CID 71365717
2-amino-4-bromo-3-fluoro-5-methoxybenzaldehyde
CID 164904191
3-chloro-6-hydroxy-2,4-dimethoxybenzaldehyde
CID 12652203
2,3,4-trifluoro-6-methoxybenzaldehyde
CID 105443995
1-(3-bromo-2-fluoro-4,6-dimethoxyphenyl)ethanone
CID 84811157
2-bromo-3,6-dimethoxybenzaldehyde
CID 11356987
3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
CID 117447245
4-bromo-2-fluoro-5-hydroxybenzaldehyde;4-bromo-2-fluoro-5-methoxybenzaldehyde
CID 160822889
2,3-dibromo-5,6-dimethoxybenzaldehyde
CID 7172125
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
CID 520452
2-fluoro-4-hydroxy-3-methoxy-6-(2-methoxyphenyl)benzaldehyde
CID 91195039

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde (CID 84706801) is 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde is COc1cc(O)c(C=O)c(F)c1Br.
What is the InChIKey of 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde?
The InChIKey is APSACBCCLGWSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3/c1-13-6-2-5(12)4(3-11)8(10)7(6)9/h2-3,12H,1H3.
What are the key properties of 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde?
3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde has a molecular weight of 249.03 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-6-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 84706801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).