3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde

C14H10BrFO2 — CID 106529601

IUPAC3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde
SMILESCc1cc(Oc2cc(F)cc(C=O)c2)ccc1Br
InChIInChI=1S/C14H10BrFO2/c1-9-4-12(2-3-14(9)15)18-13-6-10(8-17)5-11(16)7-13/h2-8H,1H3
InChIKeyGRYKMTHBQBRSAN-UHFFFAOYSA-N
MW309.13 g/mol
LogP4.50
Rot. Bonds3

About 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde

3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde (PubChem CID 106529601) has the molecular formula C14H10BrFO2 and a molecular weight of 309.13 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde
PubChem CID106529601
Molecular FormulaC14H10BrFO2
Molecular Weight309.13 g/mol
Exact Mass307.98
IUPAC Name3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde
SMILESCc1cc(Oc2cc(F)cc(C=O)c2)ccc1Br
InChIInChI=1S/C14H10BrFO2/c1-9-4-12(2-3-14(9)15)18-13-6-10(8-17)5-11(16)7-13/h2-8H,1H3
InChIKeyGRYKMTHBQBRSAN-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 54.50
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-fluoro-5-(4-fluoro-3-methylphenoxy)benzaldehyde
CID 106529596
3-(2-bromophenoxy)-5-fluorobenzaldehyde
CID 106529469
3-(4,5-difluoro-2-methylphenoxy)-5-fluorobenzaldehyde
CID 114276742
4-(3-fluoro-5-formylphenoxy)benzonitrile
CID 104881312
3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde
CID 106529538
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde
CID 106529597
3-(2-chloro-4-methylphenoxy)-5-fluorobenzaldehyde
CID 106529572
3-fluoro-5-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 106529559
3-fluoro-5-(2-methylsulfanylphenoxy)benzaldehyde
CID 106529577
1-bromo-4-[(3,5-difluorophenyl)methoxy]-2-methylbenzene
CID 112694000
4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile
CID 81332260

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde (CID 106529601) is 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde is Cc1cc(Oc2cc(F)cc(C=O)c2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde?
The InChIKey is GRYKMTHBQBRSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO2/c1-9-4-12(2-3-14(9)15)18-13-6-10(8-17)5-11(16)7-13/h2-8H,1H3.
What are the key properties of 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde?
3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde has a molecular weight of 309.13 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde is sourced from PubChem (CID 106529601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).