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

C13H14BrFO2 — CID 107957108

IUPAC1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1cccc(Br)c1F
InChIInChI=1S/C13H14BrFO2/c14-11-3-1-2-10(13(11)15)12(16)8-9-4-6-17-7-5-9/h1-3,9H,4-8H2
InChIKeyULWCBSCKRJEMMU-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.59
Rot. Bonds3

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

1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone (PubChem CID 107957108) has the molecular formula C13H14BrFO2 and a molecular weight of 301.15 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone
PubChem CID107957108
Molecular FormulaC13H14BrFO2
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1cccc(Br)c1F
InChIInChI=1S/C13H14BrFO2/c14-11-3-1-2-10(13(11)15)12(16)8-9-4-6-17-7-5-9/h1-3,9H,4-8H2
InChIKeyULWCBSCKRJEMMU-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-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 82809279
(3-bromo-2-fluorophenyl)-[(2S)-oxolan-2-yl]methanone
CID 138750762
1-[2-(difluoromethoxy)phenyl]-2-(oxan-4-yl)ethanone
CID 114969252
2-(oxan-4-yl)-1-quinolin-5-ylethanone
CID 105092025
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone
CID 62690162
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
1-(3-bromo-2-fluorophenyl)-2-(2,3-dihydro-1H-indol-3-yl)ethanone
CID 106647229
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
1-(2-bromo-6-fluorophenyl)-2-cyclopentylethanone
CID 114885274
3-bromo-N-(2-cyclopropylpropyl)-2-fluorobenzamide
CID 106544356
3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide
CID 113362409
1-(2-bromophenyl)-2-[methyl(oxan-4-ylmethyl)amino]ethanone
CID 63713643

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone (CID 107957108) is 1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone?
The InChIKey is ULWCBSCKRJEMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c14-11-3-1-2-10(13(11)15)12(16)8-9-4-6-17-7-5-9/h1-3,9H,4-8H2.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone?
1-(3-bromo-2-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-2-fluorophenyl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 107957108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).