1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene

C14H20BrFO — CID 62108155

IUPAC1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene
SMILESCC(C)CCCOC(CBr)c1cccc(F)c1
InChIInChI=1S/C14H20BrFO/c1-11(2)5-4-8-17-14(10-15)12-6-3-7-13(16)9-12/h3,6-7,9,11,14H,4-5,8,10H2,1-2H3
InChIKeyRLZVGKHJEORUBL-UHFFFAOYSA-N
MW303.21 g/mol
LogP4.71
Rot. Bonds7

About 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene

1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene (PubChem CID 62108155) has the molecular formula C14H20BrFO and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene
PubChem CID62108155
Molecular FormulaC14H20BrFO
Molecular Weight303.21 g/mol
Exact Mass302.07
IUPAC Name1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene
SMILESCC(C)CCCOC(CBr)c1cccc(F)c1
InChIInChI=1S/C14H20BrFO/c1-11(2)5-4-8-17-14(10-15)12-6-3-7-13(16)9-12/h3,6-7,9,11,14H,4-5,8,10H2,1-2H3
InChIKeyRLZVGKHJEORUBL-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 54.71
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-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene
CID 63474054
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
N-[2-(3-bromophenyl)-2-(4-methylpentoxy)ethyl]-2-methylpropan-2-amine
CID 63474821
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
N-[2-(4-methylpentoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 63475005
1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81352872
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene
CID 82791919
1-(3-fluorophenyl)-1-(3-methylbutoxy)butan-2-amine
CID 55020209
1-(2-bromo-1-hexoxyethyl)-3-methoxybenzene
CID 62108343
N-[2-(3-fluorophenyl)-2-hexoxyethyl]-2-methylpropan-2-amine
CID 63475905
N-[2-(3-fluorophenyl)-2-(2-propan-2-yloxyethoxy)ethyl]-2-methylpropan-2-amine
CID 62108475
1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
CID 62112370

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene?
The IUPAC name of 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene (CID 62108155) is 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene is CC(C)CCCOC(CBr)c1cccc(F)c1.
What is the InChIKey of 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene?
The InChIKey is RLZVGKHJEORUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFO/c1-11(2)5-4-8-17-14(10-15)12-6-3-7-13(16)9-12/h3,6-7,9,11,14H,4-5,8,10H2,1-2H3.
What are the key properties of 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene?
1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene has a molecular weight of 303.21 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene is sourced from PubChem (CID 62108155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).