1-[bromo(diethoxy)methyl]-3-fluorobenzene

C11H14BrFO2 — CID 66965298

IUPAC1-[bromo(diethoxy)methyl]-3-fluorobenzene
SMILESCCOC(Br)(OCC)c1cccc(F)c1
InChIInChI=1S/C11H14BrFO2/c1-3-14-11(12,15-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3
InChIKeyGDWQVKMYPWSPIM-UHFFFAOYSA-N
MW277.13 g/mol
LogP3.40
Rot. Bonds5

About 1-[bromo(diethoxy)methyl]-3-fluorobenzene

1-[bromo(diethoxy)methyl]-3-fluorobenzene (PubChem CID 66965298) has the molecular formula C11H14BrFO2 and a molecular weight of 277.13 g/mol. Its IUPAC name is 1-[bromo(diethoxy)methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[bromo(diethoxy)methyl]-3-fluorobenzene
PubChem CID66965298
Molecular FormulaC11H14BrFO2
Molecular Weight277.13 g/mol
Exact Mass276.02
IUPAC Name1-[bromo(diethoxy)methyl]-3-fluorobenzene
SMILESCCOC(Br)(OCC)c1cccc(F)c1
InChIInChI=1S/C11H14BrFO2/c1-3-14-11(12,15-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3
InChIKeyGDWQVKMYPWSPIM-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyundecan-2-yl)-3-fluorobenzene
CID 158038244
1-bromo-1-(3-fluorophenyl)ethanol
CID 143635660
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
1-[difluoro-(3-fluorophenyl)methyl]-3-fluorobenzene
CID 70952663
ethyl 2-(3-fluorophenyl)-2-hydroxybutanoate
CID 114872880
1-(3-ethoxyphenyl)-1-(3-fluorophenyl)propan-1-amine
CID 114872809
CID 59612023
CID 59612023
2-(3-fluorophenyl)-2-methylpropane-1,3-diol
CID 79450508
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
CID 62395295
2-ethoxy-1-(3-fluorophenyl)-2-methylpropan-1-amine
CID 116726326

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(diethoxy)methyl]-3-fluorobenzene?
The IUPAC name of 1-[bromo(diethoxy)methyl]-3-fluorobenzene (CID 66965298) is 1-[bromo(diethoxy)methyl]-3-fluorobenzene.
What is the SMILES notation for 1-[bromo(diethoxy)methyl]-3-fluorobenzene?
The canonical SMILES for 1-[bromo(diethoxy)methyl]-3-fluorobenzene is CCOC(Br)(OCC)c1cccc(F)c1.
What is the InChIKey of 1-[bromo(diethoxy)methyl]-3-fluorobenzene?
The InChIKey is GDWQVKMYPWSPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2/c1-3-14-11(12,15-4-2)9-6-5-7-10(13)8-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-[bromo(diethoxy)methyl]-3-fluorobenzene?
1-[bromo(diethoxy)methyl]-3-fluorobenzene has a molecular weight of 277.13 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(diethoxy)methyl]-3-fluorobenzene is sourced from PubChem (CID 66965298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).