1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene

C12H16BrFO — CID 79434942

IUPAC1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene
SMILESCCOCCC(CBr)c1ccc(F)cc1
InChIInChI=1S/C12H16BrFO/c1-2-15-8-7-11(9-13)10-3-5-12(14)6-4-10/h3-6,11H,2,7-9H2,1H3
InChIKeyRMADFGCPJGEPCT-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.73
Rot. Bonds6

About 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene

1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene (PubChem CID 79434942) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene
PubChem CID79434942
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene
SMILESCCOCCC(CBr)c1ccc(F)cc1
InChIInChI=1S/C12H16BrFO/c1-2-15-8-7-11(9-13)10-3-5-12(14)6-4-10/h3-6,11H,2,7-9H2,1H3
InChIKeyRMADFGCPJGEPCT-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.73
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-(1-bromohexan-2-yl)-4-fluorobenzene
CID 79435039
1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene
CID 106459673
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
4-ethoxy-2-(4-fluorophenyl)butanoic acid
CID 79434800
2-(4-fluorophenyl)-4-(3-methylbutoxy)butan-1-amine
CID 79442251
N-[5-ethoxy-2-(4-fluorophenyl)pentyl]cyclopropanamine
CID 79438193
1-(1-bromo-4-ethoxybutan-2-yl)-2-chlorobenzene
CID 79454859
1-[1-bromo-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-4-chlorobenzene
CID 104568762
1-[1-bromo-3-(4-fluorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435525
1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene
CID 103490073
1-(2-chloro-4-ethoxybutyl)-4-fluorobenzene
CID 63015899
N'-(2-ethoxyethyl)-N-ethyl-1-(4-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 81074409

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene?
The IUPAC name of 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene (CID 79434942) is 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene.
What is the SMILES notation for 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene?
The canonical SMILES for 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene is CCOCCC(CBr)c1ccc(F)cc1.
What is the InChIKey of 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene?
The InChIKey is RMADFGCPJGEPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-2-15-8-7-11(9-13)10-3-5-12(14)6-4-10/h3-6,11H,2,7-9H2,1H3.
What are the key properties of 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene?
1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene has a molecular weight of 275.16 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-ethoxybutan-2-yl)-4-fluorobenzene is sourced from PubChem (CID 79434942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).