1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene

C14H20BrFO — CID 106459629

IUPAC1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene
SMILESCCCOCCC(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C14H20BrFO/c1-2-8-17-9-7-13(11-15)10-12-3-5-14(16)6-4-12/h3-6,13H,2,7-11H2,1H3
InChIKeyLDLLGAMGCITHES-UHFFFAOYSA-N
MW303.21 g/mol
LogP4.20
Rot. Bonds8

About 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene

1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene (PubChem CID 106459629) has the molecular formula C14H20BrFO and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene
PubChem CID106459629
Molecular FormulaC14H20BrFO
Molecular Weight303.21 g/mol
Exact Mass302.07
IUPAC Name1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene
SMILESCCCOCCC(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C14H20BrFO/c1-2-8-17-9-7-13(11-15)10-12-3-5-14(16)6-4-12/h3-6,13H,2,7-11H2,1H3
InChIKeyLDLLGAMGCITHES-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 54.20
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

(3-Methoxy-2-methylpropyl)benzene
CID 22336876
(3-Ethoxypropyl)benzene
CID 79929
Benzene, (3-propoxypropyl)-
CID 84329
4-(4-Fluorophenyl)-2,3-dimethylbutan-1-ol
CID 140322397
1-[4-[(6-Bromohexyl)oxy]butyl]benzene
CID 11012439
(1-Bromo-2-methoxyethyl)benzene
CID 11356350
Benzene, [2-(2-bromoethoxy)ethyl]-
CID 33785144
1-(Bromomethyl)-3-(3-methoxypropyl)benzene
CID 59382337
[(1R,2S)-2-bromo-1-fluoro-3-methoxypropyl]benzene
CID 14507948
5-Fluoro-3-methyl-4-(2-phenylpropyl)-2,3-dihydrofuran
CID 15524505
(2R)-2-[(R)-bromo-(4-fluorophenyl)methyl]oxolane
CID 56964120
4-[2-(4-Fluorophenyl)ethyl]oxane
CID 141096687

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene (CID 106459629) is 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene is CCCOCCC(CBr)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene?
The InChIKey is LDLLGAMGCITHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFO/c1-2-8-17-9-7-13(11-15)10-12-3-5-14(16)6-4-12/h3-6,13H,2,7-11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene?
1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene has a molecular weight of 303.21 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-propoxybutyl]-4-fluorobenzene is sourced from PubChem (CID 106459629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).