3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one

C12H11BrF2O2 — CID 106266325

IUPAC3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
SMILESO=C(Cc1c(F)ccc(Br)c1F)C(O)C1CC1
InChIInChI=1S/C12H11BrF2O2/c13-8-3-4-9(14)7(11(8)15)5-10(16)12(17)6-1-2-6/h3-4,6,12,17H,1-2,5H2
InChIKeyXESWLTWLTWRIQO-UHFFFAOYSA-N
MW305.12 g/mol
LogP2.61
Rot. Bonds4

About 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one

3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one (PubChem CID 106266325) has the molecular formula C12H11BrF2O2 and a molecular weight of 305.12 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
PubChem CID106266325
Molecular FormulaC12H11BrF2O2
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
SMILESO=C(Cc1c(F)ccc(Br)c1F)C(O)C1CC1
InChIInChI=1S/C12H11BrF2O2/c13-8-3-4-9(14)7(11(8)15)5-10(16)12(17)6-1-2-6/h3-4,6,12,17H,1-2,5H2
InChIKeyXESWLTWLTWRIQO-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
3-amino-1-(3-bromo-2,6-difluorophenyl)pentan-2-one
CID 106272652
1-(3-bromo-2,6-difluorophenyl)-3-propylhexan-2-one
CID 106267664
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
1-(3-bromo-2,6-difluorophenyl)-2-cyclopropylethane-1,2-diol
CID 106942151
2-(3-bromo-2,6-difluorophenyl)-1-(3-ethylcyclopentyl)ethanone
CID 106266116

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one (CID 106266325) is 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one is O=C(Cc1c(F)ccc(Br)c1F)C(O)C1CC1.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one?
The InChIKey is XESWLTWLTWRIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O2/c13-8-3-4-9(14)7(11(8)15)5-10(16)12(17)6-1-2-6/h3-4,6,12,17H,1-2,5H2.
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one?
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one has a molecular weight of 305.12 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one is sourced from PubChem (CID 106266325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).