1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol

C9H9BrClFO2 — CID 171863326

IUPAC1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(Br)c1F
InChIInChI=1S/C9H9BrClFO2/c10-6-3-1-2-5(8(6)12)9(14)7(13)4-11/h1-3,7,9,13-14H,4H2
InChIKeyWOQUAXZGVITZBZ-UHFFFAOYSA-N
MW283.52 g/mol
LogP2.22
Rot. Bonds3

About 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol

1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol (PubChem CID 171863326) has the molecular formula C9H9BrClFO2 and a molecular weight of 283.52 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
PubChem CID171863326
Molecular FormulaC9H9BrClFO2
Molecular Weight283.52 g/mol
Exact Mass281.95
IUPAC Name1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(Br)c1F
InChIInChI=1S/C9H9BrClFO2/c10-6-3-1-2-5(8(6)12)9(14)7(13)4-11/h1-3,7,9,13-14H,4H2
InChIKeyWOQUAXZGVITZBZ-UHFFFAOYSA-N
XLogP2.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
CID 171862483
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
(S)-(3-bromo-2-fluorophenyl)-(2-chlorophenyl)methanol
CID 129410443
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 106648357
(3-bromo-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanol
CID 106648481
1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 106645237
1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863325
(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol
CID 130785366
(3-bromo-2-fluorophenyl)-(2,4,5-trifluorophenyl)methanol
CID 107955792
1-(3-bromo-2-fluorophenyl)-2-phenylethanol
CID 106644408

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol (CID 171863326) is 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol is OC(CCl)C(O)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol?
The InChIKey is WOQUAXZGVITZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFO2/c10-6-3-1-2-5(8(6)12)9(14)7(13)4-11/h1-3,7,9,13-14H,4H2.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol?
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol has a molecular weight of 283.52 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171863326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).