1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene

C13H18BrFO — CID 165489553

IUPAC1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene
SMILESCCC(CC)OC(CBr)c1ccccc1F
InChIInChI=1S/C13H18BrFO/c1-3-10(4-2)16-13(9-14)11-7-5-6-8-12(11)15/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyZVDCXEHJTIQULM-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.47
Rot. Bonds6

About 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene

1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene (PubChem CID 165489553) has the molecular formula C13H18BrFO and a molecular weight of 289.19 g/mol. Its IUPAC name is 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene
PubChem CID165489553
Molecular FormulaC13H18BrFO
Molecular Weight289.19 g/mol
Exact Mass288.05
IUPAC Name1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene
SMILESCCC(CC)OC(CBr)c1ccccc1F
InChIInChI=1S/C13H18BrFO/c1-3-10(4-2)16-13(9-14)11-7-5-6-8-12(11)15/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyZVDCXEHJTIQULM-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene
CID 63684700
2-(2-fluorophenyl)-2-(1-phenylethoxy)ethanamine
CID 55019036
1-(1,3-dibromopropan-2-yl)-2-fluorobenzene
CID 79456002
N-fluoro-1-(2-fluorophenyl)propan-1-amine
CID 175319126
(2R)-2-(2-fluorophenyl)-2-methoxy-N-methylethanamine
CID 94355994
1-(2-fluorophenyl)propan-1-amine
CID 18439474
(1S)-2-bromo-1-(2-fluorophenyl)ethanol
CID 24862084
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-2-methylbenzene
CID 66276806
1-(4-bromoheptan-3-yl)-2-fluorobenzene
CID 112680311
N-[1-(2-fluorophenyl)propyl]pentan-3-amine
CID 112631369
2-(2-fluorophenyl)-2-(2-propan-2-yloxyethoxy)ethanamine
CID 55018888
1-[(1R)-1-azidopropyl]-2-fluorobenzene
CID 104853505

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene?
The IUPAC name of 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene (CID 165489553) is 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene.
What is the SMILES notation for 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene?
The canonical SMILES for 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene is CCC(CC)OC(CBr)c1ccccc1F.
What is the InChIKey of 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene?
The InChIKey is ZVDCXEHJTIQULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFO/c1-3-10(4-2)16-13(9-14)11-7-5-6-8-12(11)15/h5-8,10,13H,3-4,9H2,1-2H3.
What are the key properties of 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene?
1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene has a molecular weight of 289.19 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-pentan-3-yloxyethyl)-2-fluorobenzene is sourced from PubChem (CID 165489553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).