2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole

C16H12BrFO3 — CID 178077173

IUPAC2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole
SMILESFc1cc(OCc2ccccc2)c(C2OC=CO2)cc1Br
InChIInChI=1S/C16H12BrFO3/c17-13-8-12(16-19-6-7-20-16)15(9-14(13)18)21-10-11-4-2-1-3-5-11/h1-9,16H,10H2
InChIKeyCZOHOIDPSTWRDA-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.68
Rot. Bonds4

About 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole

2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole (PubChem CID 178077173) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole
PubChem CID178077173
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole
SMILESFc1cc(OCc2ccccc2)c(C2OC=CO2)cc1Br
InChIInChI=1S/C16H12BrFO3/c17-13-8-12(16-19-6-7-20-16)15(9-14(13)18)21-10-11-4-2-1-3-5-11/h1-9,16H,10H2
InChIKeyCZOHOIDPSTWRDA-UHFFFAOYSA-N
XLogP4.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077157
1-bromo-4-(chloromethyl)-2-fluoro-5-phenylmethoxybenzene
CID 155588527
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
2-(4-bromo-5-fluoro-2-phenylmethoxyphenyl)-2-methylpropanal
CID 155588522
2-bromo-6-phenylmethoxyphenol
CID 67346586
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
(4,5-difluoro-2-phenylmethoxyphenyl)methanol
CID 130119023
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole?
The IUPAC name of 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole (CID 178077173) is 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole is Fc1cc(OCc2ccccc2)c(C2OC=CO2)cc1Br.
What is the InChIKey of 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole?
The InChIKey is CZOHOIDPSTWRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c17-13-8-12(16-19-6-7-20-16)15(9-14(13)18)21-10-11-4-2-1-3-5-11/h1-9,16H,10H2.
What are the key properties of 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole?
2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole has a molecular weight of 351.17 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-phenylmethoxyphenyl)-1,3-dioxole is sourced from PubChem (CID 178077173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).