1-bromo-4-fluoro-2-(pentoxymethyl)benzene

C12H16BrFO — CID 91730103

IUPAC1-bromo-4-fluoro-2-(pentoxymethyl)benzene
SMILESCCCCCOCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFO/c1-2-3-4-7-15-9-10-8-11(14)5-6-12(10)13/h5-6,8H,2-4,7,9H2,1H3
InChIKeyHLTOJTJXMOLFPS-UHFFFAOYSA-N
MW275.16 g/mol
LogP4.30
Rot. Bonds6

About 1-bromo-4-fluoro-2-(pentoxymethyl)benzene

1-bromo-4-fluoro-2-(pentoxymethyl)benzene (PubChem CID 91730103) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-(pentoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-(pentoxymethyl)benzene
PubChem CID91730103
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name1-bromo-4-fluoro-2-(pentoxymethyl)benzene
SMILESCCCCCOCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFO/c1-2-3-4-7-15-9-10-8-11(14)5-6-12(10)13/h5-6,8H,2-4,7,9H2,1H3
InChIKeyHLTOJTJXMOLFPS-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2-(pentoxymethyl)benzene?
The IUPAC name of 1-bromo-4-fluoro-2-(pentoxymethyl)benzene (CID 91730103) is 1-bromo-4-fluoro-2-(pentoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-fluoro-2-(pentoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-fluoro-2-(pentoxymethyl)benzene is CCCCCOCc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-4-fluoro-2-(pentoxymethyl)benzene?
The InChIKey is HLTOJTJXMOLFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-2-3-4-7-15-9-10-8-11(14)5-6-12(10)13/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 1-bromo-4-fluoro-2-(pentoxymethyl)benzene?
1-bromo-4-fluoro-2-(pentoxymethyl)benzene has a molecular weight of 275.16 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-(pentoxymethyl)benzene is sourced from PubChem (CID 91730103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).