2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol

C18H18Br2F2O5 — CID 165065987

IUPAC2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol
SMILESFc1ccc(Br)c(C2OCCO2)c1.O=Cc1cc(F)ccc1Br.OCCO
InChIInChI=1S/C9H8BrFO2.C7H4BrFO.C2H6O2/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9;8-7-2-1-6(9)3-5(7)4-10;3-1-2-4/h1-2,5,9H,3-4H2;1-4H;3-4H,1-2H2
InChIKeyRYVWZARUCCWTNF-UHFFFAOYSA-N
MW512.14 g/mol
LogP4.01
Rot. Bonds3

About 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol

2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol (PubChem CID 165065987) has the molecular formula C18H18Br2F2O5 and a molecular weight of 512.14 g/mol. Its IUPAC name is 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol.

Molecular Properties

Compound Name2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol
PubChem CID165065987
Molecular FormulaC18H18Br2F2O5
Molecular Weight512.14 g/mol
Exact Mass509.95
IUPAC Name2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol
SMILESFc1ccc(Br)c(C2OCCO2)c1.O=Cc1cc(F)ccc1Br.OCCO
InChIInChI=1S/C9H8BrFO2.C7H4BrFO.C2H6O2/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9;8-7-2-1-6(9)3-5(7)4-10;3-1-2-4/h1-2,5,9H,3-4H2;1-4H;3-4H,1-2H2
InChIKeyRYVWZARUCCWTNF-UHFFFAOYSA-N
XLogP4.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.14
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-bromo-3-(1,3-dioxolan-2-yl)phenol);1-[4-[4-bromo-3-(1,3-dioxolan-2-yl)phenoxy]-2-methoxyphenyl]ethanone;2-bromo-5-hydroxybenzaldehyde;4-fluoro-2-hydroxybenzoic acid;1-(4-fluoro-2-hydroxyphenyl)ethanone;bis(1-(4-fluoro-2-methoxyphenyl)ethanone)
CID 159076715
4-bromo-3-(1,3-dioxolan-2-yl)phenol;ethane
CID 90901779
2-bromo-3-(1,3-dioxolan-2-yl)benzaldehyde
CID 58404053
2-(2-ethylmorpholin-4-yl)-5-fluorobenzaldehyde
CID 43562829
5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626066
4-(1,3-dioxolan-2-yl)-3-fluorobenzaldehyde
CID 59255459
2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane
CID 167713794
1-(4-fluoro-2-formylphenyl)piperidine-4-carboxamide
CID 43312913
5-fluoro-2-(2-hydroxyethylsulfanyl)benzaldehyde
CID 63802715
2-bromo-5-(2-bromopropanoyl)benzaldehyde
CID 130894877
5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 61407533
1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-ol
CID 103547417

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol?
The IUPAC name of 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol (CID 165065987) is 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol.
What is the SMILES notation for 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol?
The canonical SMILES for 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol is Fc1ccc(Br)c(C2OCCO2)c1.O=Cc1cc(F)ccc1Br.OCCO.
What is the InChIKey of 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol?
The InChIKey is RYVWZARUCCWTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2.C7H4BrFO.C2H6O2/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9;8-7-2-1-6(9)3-5(7)4-10;3-1-2-4/h1-2,5,9H,3-4H2;1-4H;3-4H,1-2H2.
What are the key properties of 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol?
2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol has a molecular weight of 512.14 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluorobenzaldehyde;2-(2-bromo-5-fluorophenyl)-1,3-dioxolane;ethane-1,2-diol is sourced from PubChem (CID 165065987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).