1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene

C13H17Br2FO — CID 79456082

IUPAC1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene
SMILESCCOCCC(CBr)(CBr)c1ccccc1F
InChIInChI=1S/C13H17Br2FO/c1-2-17-8-7-13(9-14,10-15)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3
InChIKeyWAEFXUFIHLEDNQ-UHFFFAOYSA-N
MW368.08 g/mol
LogP4.28
Rot. Bonds7

About 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene

1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene (PubChem CID 79456082) has the molecular formula C13H17Br2FO and a molecular weight of 368.08 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene
PubChem CID79456082
Molecular FormulaC13H17Br2FO
Molecular Weight368.08 g/mol
Exact Mass365.96
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene
SMILESCCOCCC(CBr)(CBr)c1ccccc1F
InChIInChI=1S/C13H17Br2FO/c1-2-17-8-7-13(9-14,10-15)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3
InChIKeyWAEFXUFIHLEDNQ-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.08
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[1-bromo-2-(bromomethyl)pentan-2-yl]benzene
CID 79455447
1-[1-bromo-2-(3,3-dimethylbutoxy)propan-2-yl]-2-fluorobenzene
CID 114774513
1-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-2,3-difluorobenzene
CID 79446871
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene
CID 79446247
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-2-chlorobenzene
CID 112592559
2-(2-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79447348
2-ethyl-2-(2-fluorophenyl)-N-methylbutan-1-amine
CID 62596055
[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene
CID 106459607
1-[1-bromo-2-(2,2,2-trifluoroethoxy)propan-2-yl]-2-fluorobenzene
CID 114773899
1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
CID 79455743
2-(aminomethyl)-4-ethoxy-2-phenylbutan-1-ol
CID 106508031
1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 106706660

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene (CID 79456082) is 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene is CCOCCC(CBr)(CBr)c1ccccc1F.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene?
The InChIKey is WAEFXUFIHLEDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2FO/c1-2-17-8-7-13(9-14,10-15)11-5-3-4-6-12(11)16/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene?
1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene has a molecular weight of 368.08 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-ethoxybutan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 79456082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).