1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene

C10H12BrFO2 — CID 135322265

IUPAC1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene
SMILESCOC(CBr)(OC)c1ccc(F)cc1
InChIInChI=1S/C10H12BrFO2/c1-13-10(7-11,14-2)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
InChIKeyDEVRLQCPOGKPGU-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.67
Rot. Bonds4

About 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene

1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene (PubChem CID 135322265) has the molecular formula C10H12BrFO2 and a molecular weight of 263.11 g/mol. Its IUPAC name is 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene
PubChem CID135322265
Molecular FormulaC10H12BrFO2
Molecular Weight263.11 g/mol
Exact Mass262.00
IUPAC Name1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene
SMILESCOC(CBr)(OC)c1ccc(F)cc1
InChIInChI=1S/C10H12BrFO2/c1-13-10(7-11,14-2)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
InChIKeyDEVRLQCPOGKPGU-UHFFFAOYSA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene?
The IUPAC name of 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene (CID 135322265) is 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene.
What is the SMILES notation for 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene?
The canonical SMILES for 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene is COC(CBr)(OC)c1ccc(F)cc1.
What is the InChIKey of 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene?
The InChIKey is DEVRLQCPOGKPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO2/c1-13-10(7-11,14-2)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene?
1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene has a molecular weight of 263.11 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,1-dimethoxyethyl)-4-fluorobenzene is sourced from PubChem (CID 135322265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).