3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde

C11H10BrF3O3 — CID 43627010

IUPAC3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCC(F)(F)F
InChIInChI=1S/C11H10BrF3O3/c1-2-17-9-4-7(5-16)3-8(12)10(9)18-6-11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyZZAHSKZIILVSMP-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.60
Rot. Bonds5

About 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde

3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde (PubChem CID 43627010) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
PubChem CID43627010
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Name3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCC(F)(F)F
InChIInChI=1S/C11H10BrF3O3/c1-2-17-9-4-7(5-16)3-8(12)10(9)18-6-11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyZZAHSKZIILVSMP-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 115981974
3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
CID 106929617
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
CID 43627017
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925
3-bromo-5-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 43627063
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde (CID 43627010) is 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde is CCOc1cc(C=O)cc(Br)c1OCC(F)(F)F.
What is the InChIKey of 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The InChIKey is ZZAHSKZIILVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-2-17-9-4-7(5-16)3-8(12)10(9)18-6-11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde?
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde has a molecular weight of 327.10 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde is sourced from PubChem (CID 43627010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).