1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone

C13H13BrF2O — CID 114969301

IUPAC1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H13BrF2O/c14-9-6-10(15)13(11(16)7-9)12(17)5-8-3-1-2-4-8/h6-8H,1-5H2
InChIKeyABNVWGLFPDVKOI-UHFFFAOYSA-N
MW303.15 g/mol
LogP4.49
Rot. Bonds3

About 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone

1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone (PubChem CID 114969301) has the molecular formula C13H13BrF2O and a molecular weight of 303.15 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone
PubChem CID114969301
Molecular FormulaC13H13BrF2O
Molecular Weight303.15 g/mol
Exact Mass302.01
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C13H13BrF2O/c14-9-6-10(15)13(11(16)7-9)12(17)5-8-3-1-2-4-8/h6-8H,1-5H2
InChIKeyABNVWGLFPDVKOI-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclohexyl-1-(2,4,6-trifluorophenyl)ethanone
CID 43338505
1-(2-bromo-6-fluorophenyl)-2-cyclopentylethanone
CID 114885274
2-cyclohexyl-1-(3,4,5-trifluorophenyl)ethanone
CID 62620273
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
2-cycloheptyl-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 115794245
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
2-cycloheptyl-1-(2,4-difluorophenyl)ethanone
CID 114457285
methyl 4-bromo-2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzoate
CID 166637634
1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one
CID 114976545
1-(4-bromophenyl)-2-cyclobutylethanone
CID 65458564
N-(4-bromo-2,6-dichlorophenyl)-2-cyclopentylacetamide
CID 68711978

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone (CID 114969301) is 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone is O=C(CC1CCCC1)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone?
The InChIKey is ABNVWGLFPDVKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O/c14-9-6-10(15)13(11(16)7-9)12(17)5-8-3-1-2-4-8/h6-8H,1-5H2.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone?
1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone has a molecular weight of 303.15 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone is sourced from PubChem (CID 114969301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).