oxan-2-yl 4-bromo-2-fluorobenzoate

C12H12BrFO3 — CID 138115268

IUPACoxan-2-yl 4-bromo-2-fluorobenzoate
SMILESO=C(OC1CCCCO1)c1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFO3/c13-8-4-5-9(10(14)7-8)12(15)17-11-3-1-2-6-16-11/h4-5,7,11H,1-3,6H2
InChIKeyUMBRHPTUNLHETF-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.27
Rot. Bonds2

About oxan-2-yl 4-bromo-2-fluorobenzoate

oxan-2-yl 4-bromo-2-fluorobenzoate (PubChem CID 138115268) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is oxan-2-yl 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Nameoxan-2-yl 4-bromo-2-fluorobenzoate
PubChem CID138115268
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nameoxan-2-yl 4-bromo-2-fluorobenzoate
SMILESO=C(OC1CCCCO1)c1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFO3/c13-8-4-5-9(10(14)7-8)12(15)17-11-3-1-2-6-16-11/h4-5,7,11H,1-3,6H2
InChIKeyUMBRHPTUNLHETF-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714
bis(oxolan-2-yl) 9-oxofluorene-2,7-dicarboxylate
CID 144860107
2,4-difluoro-N-[(2R)-oxan-2-yl]oxybenzamide
CID 94817259
4-chloro-2-fluoro-N-[(2S)-oxan-2-yl]oxybenzamide
CID 52828159
oxan-2-yl 3-methylbenzoate
CID 139991124
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387980
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-bromo-2-fluorophenyl)methanone
CID 54979438
oxan-2-yl 2-[4-(hydroxymethyl)phenyl]benzoate
CID 21464246
[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387808
(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
CID 55048137
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 4-bromo-2-fluorobenzoate?
The IUPAC name of oxan-2-yl 4-bromo-2-fluorobenzoate (CID 138115268) is oxan-2-yl 4-bromo-2-fluorobenzoate.
What is the SMILES notation for oxan-2-yl 4-bromo-2-fluorobenzoate?
The canonical SMILES for oxan-2-yl 4-bromo-2-fluorobenzoate is O=C(OC1CCCCO1)c1ccc(Br)cc1F.
What is the InChIKey of oxan-2-yl 4-bromo-2-fluorobenzoate?
The InChIKey is UMBRHPTUNLHETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c13-8-4-5-9(10(14)7-8)12(15)17-11-3-1-2-6-16-11/h4-5,7,11H,1-3,6H2.
What are the key properties of oxan-2-yl 4-bromo-2-fluorobenzoate?
oxan-2-yl 4-bromo-2-fluorobenzoate has a molecular weight of 303.13 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 138115268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).