3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal

C10H9BrF2O2 — CID 117447245

IUPAC3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
SMILESCOc1cc(F)c(CCC=O)c(F)c1Br
InChIInChI=1S/C10H9BrF2O2/c1-15-8-5-7(12)6(3-2-4-14)10(13)9(8)11/h4-5H,2-3H2,1H3
InChIKeyLFCSXPZMDKACIN-UHFFFAOYSA-N
MW279.08 g/mol
LogP2.87
Rot. Bonds4

About 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal

3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal (PubChem CID 117447245) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
PubChem CID117447245
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Name3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal
SMILESCOc1cc(F)c(CCC=O)c(F)c1Br
InChIInChI=1S/C10H9BrF2O2/c1-15-8-5-7(12)6(3-2-4-14)10(13)9(8)11/h4-5H,2-3H2,1H3
InChIKeyLFCSXPZMDKACIN-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluoro-4-methoxyphenyl)ethanol
CID 117420943
3-(2-bromo-3,6-dimethoxyphenyl)propanal
CID 117435067
1-(3-bromo-2,6-difluoro-4-methoxyphenyl)-N-methoxymethanamine
CID 117452889
3-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117494622
3-(4-bromo-3,5-difluoro-2-methoxyphenyl)propanal
CID 117447255
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
CID 117439561
3-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propanal
CID 117434961
3-(2-aminoethyl)-2-bromo-4-fluoro-6-methoxyphenol
CID 117414325
3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanal
CID 117117807
3-(6-bromo-2,3-dimethoxyphenyl)propanal
CID 117434965

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal?
The IUPAC name of 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal (CID 117447245) is 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal.
What is the SMILES notation for 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal?
The canonical SMILES for 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal is COc1cc(F)c(CCC=O)c(F)c1Br.
What is the InChIKey of 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal?
The InChIKey is LFCSXPZMDKACIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c1-15-8-5-7(12)6(3-2-4-14)10(13)9(8)11/h4-5H,2-3H2,1H3.
What are the key properties of 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal?
3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal has a molecular weight of 279.08 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanal is sourced from PubChem (CID 117447245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).