3-(5-bromo-2-fluoro-3-methylphenyl)propanal

C10H10BrFO — CID 117363991

IUPAC3-(5-bromo-2-fluoro-3-methylphenyl)propanal
SMILESCc1cc(Br)cc(CCC=O)c1F
InChIInChI=1S/C10H10BrFO/c1-7-5-9(11)6-8(10(7)12)3-2-4-13/h4-6H,2-3H2,1H3
InChIKeyVADNYUUSGDSASK-UHFFFAOYSA-N
MW245.09 g/mol
LogP3.03
Rot. Bonds3

About 3-(5-bromo-2-fluoro-3-methylphenyl)propanal

3-(5-bromo-2-fluoro-3-methylphenyl)propanal (PubChem CID 117363991) has the molecular formula C10H10BrFO and a molecular weight of 245.09 g/mol. Its IUPAC name is 3-(5-bromo-2-fluoro-3-methylphenyl)propanal.

Molecular Properties

Compound Name3-(5-bromo-2-fluoro-3-methylphenyl)propanal
PubChem CID117363991
Molecular FormulaC10H10BrFO
Molecular Weight245.09 g/mol
Exact Mass243.99
IUPAC Name3-(5-bromo-2-fluoro-3-methylphenyl)propanal
SMILESCc1cc(Br)cc(CCC=O)c1F
InChIInChI=1S/C10H10BrFO/c1-7-5-9(11)6-8(10(7)12)3-2-4-13/h4-6H,2-3H2,1H3
InChIKeyVADNYUUSGDSASK-UHFFFAOYSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 53.03
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-bromo-2-fluoro-3-methylphenyl)propan-1-ol
CID 117369472
3-(3-bromo-2-fluoro-5-methylphenyl)propanal
CID 117363986
3-(3-chloro-2-fluoro-5-methylphenyl)propanal
CID 117289566
N-[(5-bromo-2-fluoro-3-methylphenyl)methyl]hydroxylamine
CID 84796697
N-[(5-bromo-2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 162422353
(5-bromo-2-fluoro-3-methylphenyl)methyl acetate
CID 130140647
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
1-[(5-bromo-2-fluoro-3-methylphenyl)methyl]cyclopropan-1-amine
CID 117398401
3-(2-hydroxy-4,5-dimethylphenyl)propanal
CID 117277791
3-(5-fluoro-2-hydroxy-4-methylphenyl)propanal
CID 117279085
2-(5-bromo-2-hydroxy-3-methylphenyl)acetaldehyde
CID 83893529
3-(5-bromo-4-fluoro-2,3-dihydroxyphenyl)propanal
CID 117411632

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluoro-3-methylphenyl)propanal?
The IUPAC name of 3-(5-bromo-2-fluoro-3-methylphenyl)propanal (CID 117363991) is 3-(5-bromo-2-fluoro-3-methylphenyl)propanal.
What is the SMILES notation for 3-(5-bromo-2-fluoro-3-methylphenyl)propanal?
The canonical SMILES for 3-(5-bromo-2-fluoro-3-methylphenyl)propanal is Cc1cc(Br)cc(CCC=O)c1F.
What is the InChIKey of 3-(5-bromo-2-fluoro-3-methylphenyl)propanal?
The InChIKey is VADNYUUSGDSASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO/c1-7-5-9(11)6-8(10(7)12)3-2-4-13/h4-6H,2-3H2,1H3.
What are the key properties of 3-(5-bromo-2-fluoro-3-methylphenyl)propanal?
3-(5-bromo-2-fluoro-3-methylphenyl)propanal has a molecular weight of 245.09 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluoro-3-methylphenyl)propanal is sourced from PubChem (CID 117363991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).