3-(2-bromo-5-fluorophenyl)propanal

C9H8BrFO — CID 53434280

IUPAC3-(2-bromo-5-fluorophenyl)propanal
SMILESO=CCCc1cc(F)ccc1Br
InChIInChI=1S/C9H8BrFO/c10-9-4-3-8(11)6-7(9)2-1-5-12/h3-6H,1-2H2
InChIKeyBOQNVVTZZBQXEQ-UHFFFAOYSA-N
MW231.06 g/mol
LogP2.72
Rot. Bonds3

About 3-(2-bromo-5-fluorophenyl)propanal

3-(2-bromo-5-fluorophenyl)propanal (PubChem CID 53434280) has the molecular formula C9H8BrFO and a molecular weight of 231.06 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenyl)propanal.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenyl)propanal
PubChem CID53434280
Molecular FormulaC9H8BrFO
Molecular Weight231.06 g/mol
Exact Mass229.97
IUPAC Name3-(2-bromo-5-fluorophenyl)propanal
SMILESO=CCCc1cc(F)ccc1Br
InChIInChI=1S/C9H8BrFO/c10-9-4-3-8(11)6-7(9)2-1-5-12/h3-6H,1-2H2
InChIKeyBOQNVVTZZBQXEQ-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
4-(2-bromo-5-fluorophenyl)-2-methylbutanal
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3-(4-fluoro-2-hydroxyphenyl)propanal
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2-(2-bromo-5-fluorophenyl)ethanesulfonic acid
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3-[2-bromo-5-(trifluoromethoxy)phenyl]propanal
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3-(2-bromo-5-fluorophenyl)propanenitrile
CID 53434281
O-[2-(2-bromo-5-fluorophenyl)ethyl]hydroxylamine
CID 117339724
3-(4-fluoro-2-methylsulfanylphenyl)propanal
CID 58127012
N-[2-(2-bromo-5-fluorophenyl)ethyl]acetamide
CID 66717796
2-(2-bromo-5-fluorophenyl)ethyl-methylcarbamic acid
CID 150275747
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenyl)propanal?
The IUPAC name of 3-(2-bromo-5-fluorophenyl)propanal (CID 53434280) is 3-(2-bromo-5-fluorophenyl)propanal.
What is the SMILES notation for 3-(2-bromo-5-fluorophenyl)propanal?
The canonical SMILES for 3-(2-bromo-5-fluorophenyl)propanal is O=CCCc1cc(F)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-fluorophenyl)propanal?
The InChIKey is BOQNVVTZZBQXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO/c10-9-4-3-8(11)6-7(9)2-1-5-12/h3-6H,1-2H2.
What are the key properties of 3-(2-bromo-5-fluorophenyl)propanal?
3-(2-bromo-5-fluorophenyl)propanal has a molecular weight of 231.06 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenyl)propanal is sourced from PubChem (CID 53434280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).