(2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone

C12H13BrFNO2 — CID 75424432

IUPAC(2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCOCC1
InChIInChI=1S/C12H13BrFNO2/c13-9-3-1-4-10(14)11(9)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8H2
InChIKeyWUUSGYMRTSOBJE-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.45
Rot. Bonds1

About (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone

(2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 75424432) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID75424432
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name(2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1c(F)cccc1Br)N1CCCOCC1
InChIInChI=1S/C12H13BrFNO2/c13-9-3-1-4-10(14)11(9)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8H2
InChIKeyWUUSGYMRTSOBJE-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone (CID 75424432) is (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone is O=C(c1c(F)cccc1Br)N1CCCOCC1.
What is the InChIKey of (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is WUUSGYMRTSOBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-9-3-1-4-10(14)11(9)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8H2.
What are the key properties of (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone?
(2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 302.14 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluorophenyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 75424432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).