4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene

C12H16BrFO — CID 102983194

IUPAC4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene
SMILESCCCC(C)OCc1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFO/c1-3-4-9(2)15-8-10-5-6-11(13)7-12(10)14/h5-7,9H,3-4,8H2,1-2H3
InChIKeyZDEFBELHABLGMO-UHFFFAOYSA-N
MW275.16 g/mol
LogP4.29
Rot. Bonds5

About 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene

4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene (PubChem CID 102983194) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene
PubChem CID102983194
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene
SMILESCCCC(C)OCc1ccc(Br)cc1F
InChIInChI=1S/C12H16BrFO/c1-3-4-9(2)15-8-10-5-6-11(13)7-12(10)14/h5-7,9H,3-4,8H2,1-2H3
InChIKeyZDEFBELHABLGMO-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene?
The IUPAC name of 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene (CID 102983194) is 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene.
What is the SMILES notation for 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene?
The canonical SMILES for 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene is CCCC(C)OCc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene?
The InChIKey is ZDEFBELHABLGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-3-4-9(2)15-8-10-5-6-11(13)7-12(10)14/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene?
4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene has a molecular weight of 275.16 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene is sourced from PubChem (CID 102983194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).