1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone

C13H14BrFO2 — CID 82809279

IUPAC1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFO2/c14-11-8-10(1-2-12(11)15)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2
InChIKeyNOUCFTULHLZDAR-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.59
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone

1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone (PubChem CID 82809279) has the molecular formula C13H14BrFO2 and a molecular weight of 301.15 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone
PubChem CID82809279
Molecular FormulaC13H14BrFO2
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFO2/c14-11-8-10(1-2-12(11)15)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2
InChIKeyNOUCFTULHLZDAR-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010
1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone
CID 105091941
1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 107957108
3-bromo-N-ethyl-4-fluoro-N-(oxolan-3-ylmethyl)benzamide
CID 103707104
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
(3-bromo-4-fluorophenyl)-morpholin-4-ylmethanone
CID 46738891
2-(oxan-4-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 114969179
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411
2-cyclohexyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 55096170
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(5-methylfuran-3-yl)-2-(oxan-4-yl)ethanone
CID 114969173

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone (CID 82809279) is 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone?
The InChIKey is NOUCFTULHLZDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c14-11-8-10(1-2-12(11)15)13(16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone?
1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone has a molecular weight of 301.15 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 82809279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).