1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone

C11H12ClFO3 — CID 112560860

IUPAC1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCC(O)CCl
InChIInChI=1S/C11H12ClFO3/c1-7(14)10-4-8(13)2-3-11(10)16-6-9(15)5-12/h2-4,9,15H,5-6H2,1H3
InChIKeyPGFAKAATXLPVHZ-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.01
Rot. Bonds5

About 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone

1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone (PubChem CID 112560860) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone
PubChem CID112560860
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCC(O)CCl
InChIInChI=1S/C11H12ClFO3/c1-7(14)10-4-8(13)2-3-11(10)16-6-9(15)5-12/h2-4,9,15H,5-6H2,1H3
InChIKeyPGFAKAATXLPVHZ-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropoxy)-5-fluorobenzoic acid
CID 82843214
1-[5-fluoro-2-[2-(4-fluorophenoxy)ethoxy]phenyl]ethanone
CID 112787668
1-[2-[(4-ethylphenyl)methoxy]-5-fluorophenyl]ethanone
CID 78992368
1-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]ethanone
CID 112769767
1-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]ethanone
CID 103046643
1-[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]ethanone
CID 78906393
1-[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 78906404
1-[2-(3-cyclopentyl-2-hydroxypropoxy)-4-fluorophenyl]ethanone
CID 103158590
1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
CID 21162592
1-[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 78925927
1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643
1-[5-fluoro-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 20561425

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone (CID 112560860) is 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1OCC(O)CCl.
What is the InChIKey of 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone?
The InChIKey is PGFAKAATXLPVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-7(14)10-4-8(13)2-3-11(10)16-6-9(15)5-12/h2-4,9,15H,5-6H2,1H3.
What are the key properties of 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone?
1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone has a molecular weight of 246.66 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone is sourced from PubChem (CID 112560860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).