1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone

C15H18BrFO3 — CID 65004282

IUPAC1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1OCC1(CBr)CCOCC1
InChIInChI=1S/C15H18BrFO3/c1-11(18)13-3-2-12(17)8-14(13)20-10-15(9-16)4-6-19-7-5-15/h2-3,8H,4-7,9-10H2,1H3
InChIKeyHQLXMFCKCVMGEW-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.60
Rot. Bonds5

About 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone

1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone (PubChem CID 65004282) has the molecular formula C15H18BrFO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone
PubChem CID65004282
Molecular FormulaC15H18BrFO3
Molecular Weight345.21 g/mol
Exact Mass344.04
IUPAC Name1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)cc1OCC1(CBr)CCOCC1
InChIInChI=1S/C15H18BrFO3/c1-11(18)13-3-2-12(17)8-14(13)20-10-15(9-16)4-6-19-7-5-15/h2-3,8H,4-7,9-10H2,1H3
InChIKeyHQLXMFCKCVMGEW-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004785
1-[4-[[4-(bromomethyl)oxan-4-yl]methoxy]phenyl]ethanone
CID 65004372
1-[2-(2-bromoethoxy)-4-fluorophenyl]ethanone
CID 63069077
4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
CID 65004786
4-(bromomethyl)-4-[(2,3-difluorophenoxy)methyl]oxane
CID 65004281
1-(2-ethoxy-4-fluorophenyl)ethanone
CID 63067474
4-(bromomethyl)-4-[(2-methylsulfanylphenoxy)methyl]oxane
CID 65004385
1-[4-fluoro-2-(oxolan-3-ylmethoxy)phenyl]ethanone
CID 63067473
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1,4-difluorobenzene
CID 65008006
1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
CID 65002255
4-(bromomethyl)-4-[(4-methylsulfanylphenoxy)methyl]oxane
CID 65004434
1-[2-(ethoxymethoxy)-4-fluorophenyl]ethanone
CID 65369860

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone (CID 65004282) is 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)cc1OCC1(CBr)CCOCC1.
What is the InChIKey of 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone?
The InChIKey is HQLXMFCKCVMGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO3/c1-11(18)13-3-2-12(17)8-14(13)20-10-15(9-16)4-6-19-7-5-15/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone?
1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone has a molecular weight of 345.21 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(bromomethyl)oxan-4-yl]methoxy]-4-fluorophenyl]ethanone is sourced from PubChem (CID 65004282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).