3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde

C16H14BrFO2 — CID 106529597

IUPAC3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde
SMILESCC(C)c1cc(Br)ccc1Oc1cc(F)cc(C=O)c1
InChIInChI=1S/C16H14BrFO2/c1-10(2)15-7-12(17)3-4-16(15)20-14-6-11(9-19)5-13(18)8-14/h3-10H,1-2H3
InChIKeyBAEWKLVESCWEBX-UHFFFAOYSA-N
MW337.19 g/mol
LogP5.32
Rot. Bonds4

About 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde

3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde (PubChem CID 106529597) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde
PubChem CID106529597
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde
SMILESCC(C)c1cc(Br)ccc1Oc1cc(F)cc(C=O)c1
InChIInChI=1S/C16H14BrFO2/c1-10(2)15-7-12(17)3-4-16(15)20-14-6-11(9-19)5-13(18)8-14/h3-10H,1-2H3
InChIKeyBAEWKLVESCWEBX-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.19
LogP ≤ 55.32
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-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde
CID 106529539
3-(2-chloro-4-methylphenoxy)-5-fluorobenzaldehyde
CID 106529572
3-(2-bromophenoxy)-5-fluorobenzaldehyde
CID 106529469
3-fluoro-5-(2-methylsulfanylphenoxy)benzaldehyde
CID 106529577
3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde
CID 106529538
4-(4-bromo-2-fluorophenoxy)benzaldehyde
CID 15143249
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402372
1-(4-bromo-2-propan-2-ylphenoxy)-4-(chloromethyl)-2-fluorobenzene
CID 115402447
3-(4,5-difluoro-2-methylphenoxy)-5-fluorobenzaldehyde
CID 114276742
3-(4-bromo-3-methylphenoxy)-5-fluorobenzaldehyde
CID 106529601
1-[2-(3-bromo-5-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 81331401
4-(4-bromo-2-propan-2-ylphenoxy)-2-chloropyridine
CID 113302886

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde?
The IUPAC name of 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde (CID 106529597) is 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde.
What is the SMILES notation for 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde?
The canonical SMILES for 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde is CC(C)c1cc(Br)ccc1Oc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde?
The InChIKey is BAEWKLVESCWEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c1-10(2)15-7-12(17)3-4-16(15)20-14-6-11(9-19)5-13(18)8-14/h3-10H,1-2H3.
What are the key properties of 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde?
3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde has a molecular weight of 337.19 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde is sourced from PubChem (CID 106529597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).