5-bromo-1-(2,6-difluorophenyl)pentan-1-one

C11H11BrF2O — CID 146010071

IUPAC5-bromo-1-(2,6-difluorophenyl)pentan-1-one
SMILESO=C(CCCCBr)c1c(F)cccc1F
InChIInChI=1S/C11H11BrF2O/c12-7-2-1-6-10(15)11-8(13)4-3-5-9(11)14/h3-5H,1-2,6-7H2
InChIKeyCTWWTKIRPZSLOX-UHFFFAOYSA-N
MW277.11 g/mol
LogP3.71
Rot. Bonds5

About 5-bromo-1-(2,6-difluorophenyl)pentan-1-one

5-bromo-1-(2,6-difluorophenyl)pentan-1-one (PubChem CID 146010071) has the molecular formula C11H11BrF2O and a molecular weight of 277.11 g/mol. Its IUPAC name is 5-bromo-1-(2,6-difluorophenyl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(2,6-difluorophenyl)pentan-1-one
PubChem CID146010071
Molecular FormulaC11H11BrF2O
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name5-bromo-1-(2,6-difluorophenyl)pentan-1-one
SMILESO=C(CCCCBr)c1c(F)cccc1F
InChIInChI=1S/C11H11BrF2O/c12-7-2-1-6-10(15)11-8(13)4-3-5-9(11)14/h3-5H,1-2,6-7H2
InChIKeyCTWWTKIRPZSLOX-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 79522078
6-bromo-1-(2,6-dichlorophenyl)hexan-1-one
CID 146009476
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CID 134625173
6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid
CID 24727139
5-amino-1-(2,6-difluorophenyl)hexan-1-one
CID 116610101
bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane
CID 160628964
N-(6-bromohexyl)-2-fluoro-6-hydroxybenzamide
CID 114008519
4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one
CID 146007732
1-(2-bromo-6-fluorophenyl)-4-phenylbutan-1-one
CID 114885403
N-(3-bromopropyl)-2-fluoro-6-hydroxybenzamide
CID 107016848
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
N-(5-bromopentyl)-2-chloro-6-fluorobenzamide
CID 107321928

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,6-difluorophenyl)pentan-1-one?
The IUPAC name of 5-bromo-1-(2,6-difluorophenyl)pentan-1-one (CID 146010071) is 5-bromo-1-(2,6-difluorophenyl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(2,6-difluorophenyl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(2,6-difluorophenyl)pentan-1-one is O=C(CCCCBr)c1c(F)cccc1F.
What is the InChIKey of 5-bromo-1-(2,6-difluorophenyl)pentan-1-one?
The InChIKey is CTWWTKIRPZSLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O/c12-7-2-1-6-10(15)11-8(13)4-3-5-9(11)14/h3-5H,1-2,6-7H2.
What are the key properties of 5-bromo-1-(2,6-difluorophenyl)pentan-1-one?
5-bromo-1-(2,6-difluorophenyl)pentan-1-one has a molecular weight of 277.11 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,6-difluorophenyl)pentan-1-one is sourced from PubChem (CID 146010071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).