1-bromo-2-(diethoxymethyl)-4-fluorobenzene

C11H14BrFO2 — CID 18357615

IUPAC1-bromo-2-(diethoxymethyl)-4-fluorobenzene
SMILESCCOC(OCC)c1cc(F)ccc1Br
InChIInChI=1S/C11H14BrFO2/c1-3-14-11(15-4-2)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4H2,1-2H3
InChIKeyCBYQEJJGMLIWMW-UHFFFAOYSA-N
MW277.13 g/mol
LogP3.66
Rot. Bonds5

About 1-bromo-2-(diethoxymethyl)-4-fluorobenzene

1-bromo-2-(diethoxymethyl)-4-fluorobenzene (PubChem CID 18357615) has the molecular formula C11H14BrFO2 and a molecular weight of 277.13 g/mol. Its IUPAC name is 1-bromo-2-(diethoxymethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-(diethoxymethyl)-4-fluorobenzene
PubChem CID18357615
Molecular FormulaC11H14BrFO2
Molecular Weight277.13 g/mol
Exact Mass276.02
IUPAC Name1-bromo-2-(diethoxymethyl)-4-fluorobenzene
SMILESCCOC(OCC)c1cc(F)ccc1Br
InChIInChI=1S/C11H14BrFO2/c1-3-14-11(15-4-2)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4H2,1-2H3
InChIKeyCBYQEJJGMLIWMW-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Bromophenyl)-1,3-dioxolane
CID 87306
1-Bromo-3-(dimethoxymethyl)benzene
CID 105395
2-(2-Bromophenyl)-1,3-dioxolane
CID 553534
2-(4-Bromophenyl)-2-methyl-1,3-dioxolane
CID 614920
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
1-(Dimethoxymethyl)-2-fluorobenzene
CID 11426732
1-Bromo-2-(methoxymethyl)benzene
CID 12927162
1,3-Dioxolane, 2-(3-bromo-4-fluorophenyl)-
CID 10977765
2-Bromo-5-fluorobenzyl alcohol, tert.-butyl ether
CID 91730098
1-Bromo-4-(diethoxymethyl)benzene
CID 688340

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(diethoxymethyl)-4-fluorobenzene?
The IUPAC name of 1-bromo-2-(diethoxymethyl)-4-fluorobenzene (CID 18357615) is 1-bromo-2-(diethoxymethyl)-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-(diethoxymethyl)-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-(diethoxymethyl)-4-fluorobenzene is CCOC(OCC)c1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-2-(diethoxymethyl)-4-fluorobenzene?
The InChIKey is CBYQEJJGMLIWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2/c1-3-14-11(15-4-2)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2-(diethoxymethyl)-4-fluorobenzene?
1-bromo-2-(diethoxymethyl)-4-fluorobenzene has a molecular weight of 277.13 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(diethoxymethyl)-4-fluorobenzene is sourced from PubChem (CID 18357615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).