3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde

C11H10BrF3O3 — CID 54962323

IUPAC3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
SMILESO=Cc1cccc(Br)c1OCCOCC(F)(F)F
InChIInChI=1S/C11H10BrF3O3/c12-9-3-1-2-8(6-16)10(9)18-5-4-17-7-11(13,14)15/h1-3,6H,4-5,7H2
InChIKeyBWUCNHIKYBQIQG-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.22
Rot. Bonds6

About 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde

3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde (PubChem CID 54962323) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
PubChem CID54962323
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Name3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
SMILESO=Cc1cccc(Br)c1OCCOCC(F)(F)F
InChIInChI=1S/C11H10BrF3O3/c12-9-3-1-2-8(6-16)10(9)18-5-4-17-7-11(13,14)15/h1-3,6H,4-5,7H2
InChIKeyBWUCNHIKYBQIQG-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
3-bromo-2-[2-(2-hydroxyethoxy)ethoxy]benzaldehyde
CID 61391298
3-bromo-2-[2-(4-bromophenoxy)ethoxy]benzaldehyde
CID 63529192
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443
3-bromo-2-butoxybenzaldehyde
CID 61390829
3-ethoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzaldehyde
CID 61491424
2,3-bis(2,2,2-trifluoroethoxy)benzaldehyde
CID 154667088
3-bromo-2-(2-bromoprop-2-enoxy)benzaldehyde
CID 61391450
1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 107745646
3-bromo-2-[(2-bromo-4-fluorophenyl)methoxy]benzaldehyde
CID 55222594
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490800
3-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179950

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde (CID 54962323) is 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde is O=Cc1cccc(Br)c1OCCOCC(F)(F)F.
What is the InChIKey of 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
The InChIKey is BWUCNHIKYBQIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c12-9-3-1-2-8(6-16)10(9)18-5-4-17-7-11(13,14)15/h1-3,6H,4-5,7H2.
What are the key properties of 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde?
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde has a molecular weight of 327.10 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 54962323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).