3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde

C11H10BrF3O2 — CID 115514041

IUPAC3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
SMILESO=Cc1ccc(OCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3O2/c12-9-6-8(7-16)2-3-10(9)17-5-1-4-11(13,14)15/h2-3,6-7H,1,4-5H2
InChIKeyZDJCDFZHIXSIMJ-UHFFFAOYSA-N
MW311.10 g/mol
LogP3.98
Rot. Bonds5

About 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde

3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde (PubChem CID 115514041) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
PubChem CID115514041
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
SMILESO=Cc1ccc(OCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3O2/c12-9-6-8(7-16)2-3-10(9)17-5-1-4-11(13,14)15/h2-3,6-7H,1,4-5H2
InChIKeyZDJCDFZHIXSIMJ-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
3-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzaldehyde
CID 22683798
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
3-bromo-4-(2-chloroprop-2-enoxy)benzaldehyde
CID 60644525
3-bromo-4-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222127
3-bromo-4-prop-2-ynoxybenzaldehyde
CID 2161996
3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
CID 115870724
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 23497475

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde?
The IUPAC name of 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde (CID 115514041) is 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde?
The canonical SMILES for 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde is O=Cc1ccc(OCCCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde?
The InChIKey is ZDJCDFZHIXSIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c12-9-6-8(7-16)2-3-10(9)17-5-1-4-11(13,14)15/h2-3,6-7H,1,4-5H2.
What are the key properties of 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde?
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde has a molecular weight of 311.10 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde is sourced from PubChem (CID 115514041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).