1-bromo-2-fluoro-3-octylbenzene

C14H20BrF — CID 155052803

IUPAC1-bromo-2-fluoro-3-octylbenzene
SMILESCCCCCCCCc1cccc(Br)c1F
InChIInChI=1S/C14H20BrF/c1-2-3-4-5-6-7-9-12-10-8-11-13(15)14(12)16/h8,10-11H,2-7,9H2,1H3
InChIKeyFLOBTFVMHQTGDT-UHFFFAOYSA-N
MW287.22 g/mol
LogP5.49
Rot. Bonds7

About 1-bromo-2-fluoro-3-octylbenzene

1-bromo-2-fluoro-3-octylbenzene (PubChem CID 155052803) has the molecular formula C14H20BrF and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-octylbenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-octylbenzene
PubChem CID155052803
Molecular FormulaC14H20BrF
Molecular Weight287.22 g/mol
Exact Mass286.07
IUPAC Name1-bromo-2-fluoro-3-octylbenzene
SMILESCCCCCCCCc1cccc(Br)c1F
InChIInChI=1S/C14H20BrF/c1-2-3-4-5-6-7-9-12-10-8-11-13(15)14(12)16/h8,10-11H,2-7,9H2,1H3
InChIKeyFLOBTFVMHQTGDT-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.22
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1,2-di(nonadecyl)benzene
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1,2-di(undecyl)benzene
CID 3019479
2-fluoro-1-(2-methylpropyl)-3-pentylbenzene
CID 173291771
2-(2-fluoro-3-pentylphenyl)acetic acid
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2-(3-bromo-2-fluorophenyl)ethanol
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1-fluoro-2-heptylbenzene
CID 20721019
1-fluoro-2,3-dioctylbenzene
CID 67729666
2-bromo-3-hexadecylphenol
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1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-octylbenzene?
The IUPAC name of 1-bromo-2-fluoro-3-octylbenzene (CID 155052803) is 1-bromo-2-fluoro-3-octylbenzene.
What is the SMILES notation for 1-bromo-2-fluoro-3-octylbenzene?
The canonical SMILES for 1-bromo-2-fluoro-3-octylbenzene is CCCCCCCCc1cccc(Br)c1F.
What is the InChIKey of 1-bromo-2-fluoro-3-octylbenzene?
The InChIKey is FLOBTFVMHQTGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF/c1-2-3-4-5-6-7-9-12-10-8-11-13(15)14(12)16/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 1-bromo-2-fluoro-3-octylbenzene?
1-bromo-2-fluoro-3-octylbenzene has a molecular weight of 287.22 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-octylbenzene is sourced from PubChem (CID 155052803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).