1-bromo-4-ethoxy-2-fluorobutane

C6H12BrFO — CID 122239764

IUPAC1-bromo-4-ethoxy-2-fluorobutane
SMILESCCOCCC(F)CBr
InChIInChI=1S/C6H12BrFO/c1-2-9-4-3-6(8)5-7/h6H,2-5H2,1H3
InChIKeyNWWPIXCFBGZZJW-UHFFFAOYSA-N
MW199.06 g/mol
LogP2.15
Rot. Bonds5

About 1-bromo-4-ethoxy-2-fluorobutane

1-bromo-4-ethoxy-2-fluorobutane (PubChem CID 122239764) has the molecular formula C6H12BrFO and a molecular weight of 199.06 g/mol. Its IUPAC name is 1-bromo-4-ethoxy-2-fluorobutane.

Molecular Properties

Compound Name1-bromo-4-ethoxy-2-fluorobutane
PubChem CID122239764
Molecular FormulaC6H12BrFO
Molecular Weight199.06 g/mol
Exact Mass198.01
IUPAC Name1-bromo-4-ethoxy-2-fluorobutane
SMILESCCOCCC(F)CBr
InChIInChI=1S/C6H12BrFO/c1-2-9-4-3-6(8)5-7/h6H,2-5H2,1H3
InChIKeyNWWPIXCFBGZZJW-UHFFFAOYSA-N
XLogP2.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.06
LogP ≤ 52.15
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-4-methoxybutane
CID 521168
1-Bromo-3-ethoxypropane
CID 260493
1-Bromo-4-ethoxybutane
CID 6427573
2-Butoxyethyl bromide
CID 138761
1-(2-Bromoethoxy)-3-fluoropropane
CID 165994432
1-Bromo-2-fluoro-3-methoxypropane
CID 178200085
1-Bromo-2-fluoro-3-methoxy-2-methylpropane
CID 162403320
1-Bromoethyl butyl ether
CID 20981439
1-Bromo-5-(2-fluoroethoxy)pentane
CID 10889229
1-Bromo-1-fluoro-1-propan-2-yloxybutane
CID 22003101
1-Bromo-4-(2,2,2-trifluoroethoxy)butane
CID 43165182
1-(1-Bromoethoxy)-2-fluorobutane
CID 89464118

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethoxy-2-fluorobutane?
The IUPAC name of 1-bromo-4-ethoxy-2-fluorobutane (CID 122239764) is 1-bromo-4-ethoxy-2-fluorobutane.
What is the SMILES notation for 1-bromo-4-ethoxy-2-fluorobutane?
The canonical SMILES for 1-bromo-4-ethoxy-2-fluorobutane is CCOCCC(F)CBr.
What is the InChIKey of 1-bromo-4-ethoxy-2-fluorobutane?
The InChIKey is NWWPIXCFBGZZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrFO/c1-2-9-4-3-6(8)5-7/h6H,2-5H2,1H3.
What are the key properties of 1-bromo-4-ethoxy-2-fluorobutane?
1-bromo-4-ethoxy-2-fluorobutane has a molecular weight of 199.06 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethoxy-2-fluorobutane is sourced from PubChem (CID 122239764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).