1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone

C11H12ClFO3 — CID 171862359

IUPAC1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
SMILESCC(=O)c1cccc(C(O)C(O)CCl)c1F
InChIInChI=1S/C11H12ClFO3/c1-6(14)7-3-2-4-8(10(7)13)11(16)9(15)5-12/h2-4,9,11,15-16H,5H2,1H3
InChIKeyMMWQEIWWSQRICL-UHFFFAOYSA-N
MW246.66 g/mol
LogP1.66
Rot. Bonds4

About 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone

1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone (PubChem CID 171862359) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
PubChem CID171862359
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
SMILESCC(=O)c1cccc(C(O)C(O)CCl)c1F
InChIInChI=1S/C11H12ClFO3/c1-6(14)7-3-2-4-8(10(7)13)11(16)9(15)5-12/h2-4,9,11,15-16H,5H2,1H3
InChIKeyMMWQEIWWSQRICL-UHFFFAOYSA-N
XLogP1.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
CID 171862483
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834499
methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate
CID 170830610
3-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171899442

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone?
The IUPAC name of 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone (CID 171862359) is 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone is CC(=O)c1cccc(C(O)C(O)CCl)c1F.
What is the InChIKey of 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone?
The InChIKey is MMWQEIWWSQRICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-6(14)7-3-2-4-8(10(7)13)11(16)9(15)5-12/h2-4,9,11,15-16H,5H2,1H3.
What are the key properties of 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone?
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone has a molecular weight of 246.66 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone is sourced from PubChem (CID 171862359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).