1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one

C10H10BrFO2 — CID 134616347

IUPAC1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(CO)ccc1F
InChIInChI=1S/C10H10BrFO2/c11-5-9(14)4-8-3-7(6-13)1-2-10(8)12/h1-3,13H,4-6H2
InChIKeyIDIPDCLIDFMOTF-UHFFFAOYSA-N
MW261.09 g/mol
LogP1.82
Rot. Bonds4

About 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one

1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one (PubChem CID 134616347) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one
PubChem CID134616347
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(CO)ccc1F
InChIInChI=1S/C10H10BrFO2/c11-5-9(14)4-8-3-7(6-13)1-2-10(8)12/h1-3,13H,4-6H2
InChIKeyIDIPDCLIDFMOTF-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one
CID 134616896
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-bromo-3-[2-fluoro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641354
[2-fluoro-5-(hydroxymethyl)phenyl]methanesulfinate
CID 174834928
[4-(bromomethyl)-3-fluorophenyl]methanol
CID 72712924
(3,4-difluorophenyl)methanol
CID 522833
1-bromo-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131093105
[4-fluoro-3-(isocyanomethyl)phenyl]methanol
CID 140807490
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 135741037
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 55095977

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one (CID 134616347) is 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one is O=C(CBr)Cc1cc(CO)ccc1F.
What is the InChIKey of 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one?
The InChIKey is IDIPDCLIDFMOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c11-5-9(14)4-8-3-7(6-13)1-2-10(8)12/h1-3,13H,4-6H2.
What are the key properties of 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one?
1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one has a molecular weight of 261.09 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).