3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol

C9H9Cl2FO2 — CID 171861609

IUPAC3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(Cl)c1F
InChIInChI=1S/C9H9Cl2FO2/c10-4-7(13)9(14)5-2-1-3-6(11)8(5)12/h1-3,7,9,13-14H,4H2
InChIKeyMVOVZIHFRIUYHO-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.11
Rot. Bonds3

About 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol

3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol (PubChem CID 171861609) has the molecular formula C9H9Cl2FO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
PubChem CID171861609
Molecular FormulaC9H9Cl2FO2
Molecular Weight239.07 g/mol
Exact Mass238.00
IUPAC Name3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(Cl)c1F
InChIInChI=1S/C9H9Cl2FO2/c10-4-7(13)9(14)5-2-1-3-6(11)8(5)12/h1-3,7,9,13-14H,4H2
InChIKeyMVOVZIHFRIUYHO-UHFFFAOYSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.11
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

1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
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
(1S)-1-(3-chloro-2-fluorophenyl)ethanol
CID 64712910
3-chloro-1-(2-chloro-3-fluoro-4-pyridinyl)propane-1,2-diol
CID 171863134
2-(aminomethyl)-1-(3-chloro-2-fluorophenyl)butan-1-ol
CID 81262394
3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
CID 171861599
2-amino-1-(3-chloro-2-fluorophenyl)-3-phenylpropan-1-ol
CID 114488231
3-amino-1-(3-chloro-2-fluorophenyl)propan-1-ol
CID 81262700

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol (CID 171861609) is 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol is OC(CCl)C(O)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol?
The InChIKey is MVOVZIHFRIUYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2FO2/c10-4-7(13)9(14)5-2-1-3-6(11)8(5)12/h1-3,7,9,13-14H,4H2.
What are the key properties of 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol?
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol has a molecular weight of 239.07 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 171861609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).