3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal

C10H10BrFO2 — CID 117406402

IUPAC3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
SMILESCOc1c(F)cc(CCC=O)cc1Br
InChIInChI=1S/C10H10BrFO2/c1-14-10-8(11)5-7(3-2-4-13)6-9(10)12/h4-6H,2-3H2,1H3
InChIKeyOPJWDEWPOCMDQO-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.73
Rot. Bonds4

About 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal

3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal (PubChem CID 117406402) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal.

Molecular Properties

Compound Name3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
PubChem CID117406402
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
SMILESCOc1c(F)cc(CCC=O)cc1Br
InChIInChI=1S/C10H10BrFO2/c1-14-10-8(11)5-7(3-2-4-13)6-9(10)12/h4-6H,2-3H2,1H3
InChIKeyOPJWDEWPOCMDQO-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
CID 117439561
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
3-(3-bromo-4-ethyl-5-methoxyphenyl)propanal
CID 117430397
3-(4-bromo-3,5-difluoro-2-methoxyphenyl)propanal
CID 117447255
1-[(3-bromo-5-fluoro-4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 117437506
3-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylpropan-1-amine
CID 83904412
3-(4-bromo-3-chloro-5-fluorophenyl)propanal
CID 117418227
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
3-(2,4,5-trifluoro-3-methoxyphenyl)propanal
CID 117117805
1-bromo-5-chloro-3-fluoro-2-methoxybenzene
CID 3863039
4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal
CID 14431137

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal?
The IUPAC name of 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal (CID 117406402) is 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal.
What is the SMILES notation for 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal?
The canonical SMILES for 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal is COc1c(F)cc(CCC=O)cc1Br.
What is the InChIKey of 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal?
The InChIKey is OPJWDEWPOCMDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-14-10-8(11)5-7(3-2-4-13)6-9(10)12/h4-6H,2-3H2,1H3.
What are the key properties of 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal?
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal has a molecular weight of 261.09 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal is sourced from PubChem (CID 117406402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).