3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde

C10H5BrF6O3 — CID 122360990

IUPAC3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H5BrF6O3/c11-6-3-5(4-18)1-2-7(6)19-9(13,14)8(12)20-10(15,16)17/h1-4,8H
InChIKeyJKUNFYDSBSPOOV-UHFFFAOYSA-N
MW367.04 g/mol
LogP4.07
Rot. Bonds5

About 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde

3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde (PubChem CID 122360990) has the molecular formula C10H5BrF6O3 and a molecular weight of 367.04 g/mol. Its IUPAC name is 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde
PubChem CID122360990
Molecular FormulaC10H5BrF6O3
Molecular Weight367.04 g/mol
Exact Mass365.93
IUPAC Name3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde
SMILESO=Cc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H5BrF6O3/c11-6-3-5(4-18)1-2-7(6)19-9(13,14)8(12)20-10(15,16)17/h1-4,8H
InChIKeyJKUNFYDSBSPOOV-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 54.07
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

4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde
CID 122360982
2-bromo-1-[3-bromo-4-[(2R)-1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 98041674
3-bromo-4-(difluoromethoxy)benzaldehyde;ethane
CID 177032368
4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 23497475
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
3-methyl-4-(trifluoromethoxy)benzaldehyde
CID 88929764
4-bromo-3-(difluoromethoxy)benzaldehyde
CID 170359480
4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzaldehyde
CID 14618892
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
3-bromo-4-[tert-butyl(dimethyl)silyl]oxybenzaldehyde
CID 59470533
3-bromo-4-prop-2-ynoxybenzaldehyde
CID 2161996

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde (CID 122360990) is 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde is O=Cc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde?
The InChIKey is JKUNFYDSBSPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF6O3/c11-6-3-5(4-18)1-2-7(6)19-9(13,14)8(12)20-10(15,16)17/h1-4,8H.
What are the key properties of 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde?
3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde has a molecular weight of 367.04 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 122360990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).