3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one

C10H10BrFO2 — CID 134624843

IUPAC3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(CO)c(F)c1
InChIInChI=1S/C10H10BrFO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5,13H,3-4,6H2
InChIKeyGLTIXBGGZDKLHU-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.29
Rot. Bonds4

About 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one

3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one (PubChem CID 134624843) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
PubChem CID134624843
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(CO)c(F)c1
InChIInChI=1S/C10H10BrFO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5,13H,3-4,6H2
InChIKeyGLTIXBGGZDKLHU-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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

3-bromo-1-[4-(difluoromethyl)-3-fluorophenyl]propan-1-one
CID 134625407
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396
3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
CID 131412856
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
3-bromo-1-[3-(bromomethyl)-4-(difluoromethyl)phenyl]propan-1-one
CID 131405733
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one (CID 134624843) is 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one is O=C(CCBr)c1ccc(CO)c(F)c1.
What is the InChIKey of 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one?
The InChIKey is GLTIXBGGZDKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5,13H,3-4,6H2.
What are the key properties of 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one?
3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one has a molecular weight of 261.09 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one is sourced from PubChem (CID 134624843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).