3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde

C15H10Br2F2O2 — CID 107738275

IUPAC3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde
SMILESO=Cc1cc(Br)c(OCC(F)(F)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H10Br2F2O2/c16-12-6-10(8-20)7-13(17)14(12)21-9-15(18,19)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyPGEOBZLZDNILLJ-UHFFFAOYSA-N
MW420.05 g/mol
LogP5.19
Rot. Bonds5

About 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde

3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde (PubChem CID 107738275) has the molecular formula C15H10Br2F2O2 and a molecular weight of 420.05 g/mol. Its IUPAC name is 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde
PubChem CID107738275
Molecular FormulaC15H10Br2F2O2
Molecular Weight420.05 g/mol
Exact Mass417.90
IUPAC Name3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde
SMILESO=Cc1cc(Br)c(OCC(F)(F)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H10Br2F2O2/c16-12-6-10(8-20)7-13(17)14(12)21-9-15(18,19)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyPGEOBZLZDNILLJ-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.05
LogP ≤ 55.19
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

1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789802
3,5-dibromo-4-(phenylmethoxymethoxy)benzaldehyde
CID 107738219
3-bromo-4-phenylmethoxy-5-(trifluoromethoxy)benzaldehyde
CID 162531112
3,5-dibromo-4-(2-ethyl-2-hydroxybutoxy)benzaldehyde
CID 107738233
3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788470
3,5-dibromo-4-[(2,6-difluorophenyl)methoxy]benzaldehyde
CID 107738201
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789822
3,5-dibromo-4-(3-bromopropoxy)benzaldehyde
CID 86075409
3,5-dibromo-4-(3,3-dimethylbutoxy)benzaldehyde
CID 107738096
2-(2,6-dibromo-4-formylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 107738387
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde?
The IUPAC name of 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde (CID 107738275) is 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde.
What is the SMILES notation for 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde?
The canonical SMILES for 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde is O=Cc1cc(Br)c(OCC(F)(F)c2ccccc2)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde?
The InChIKey is PGEOBZLZDNILLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2F2O2/c16-12-6-10(8-20)7-13(17)14(12)21-9-15(18,19)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde?
3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde has a molecular weight of 420.05 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde is sourced from PubChem (CID 107738275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).