3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol

C9H9BrClFO2 — CID 171859552

IUPAC3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C9H9BrClFO2/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12/h1-3,8-9,13-14H,4H2
InChIKeySETSTWKLWUSDOM-UHFFFAOYSA-N
MW283.52 g/mol
LogP2.27
Rot. Bonds3

About 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol

3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol (PubChem CID 171859552) has the molecular formula C9H9BrClFO2 and a molecular weight of 283.52 g/mol. Its IUPAC name is 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
PubChem CID171859552
Molecular FormulaC9H9BrClFO2
Molecular Weight283.52 g/mol
Exact Mass281.95
IUPAC Name3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C9H9BrClFO2/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12/h1-3,8-9,13-14H,4H2
InChIKeySETSTWKLWUSDOM-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
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-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545
3-bromo-1-(2-chloro-4-hydroxyphenyl)propane-1,2-diol
CID 171859575
4-(3-bromo-1,2-dihydroxypropyl)-3-fluorobenzenesulfonamide
CID 171860667
2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid
CID 171860864
1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457370
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 114859613
4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891894
3-bromo-1-(2,4,5-trichlorophenyl)propane-1,2-diol
CID 171859795
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
CID 171860563

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol (CID 171859552) is 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol is OC(CBr)C(O)c1ccc(Cl)cc1F.
What is the InChIKey of 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol?
The InChIKey is SETSTWKLWUSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFO2/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12/h1-3,8-9,13-14H,4H2.
What are the key properties of 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol?
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol has a molecular weight of 283.52 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 171859552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).