1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol

C9H9BrClFO2 — CID 116688899

IUPAC1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol
SMILESOC(CBr)COc1cccc(Cl)c1F
InChIInChI=1S/C9H9BrClFO2/c10-4-6(13)5-14-8-3-1-2-7(11)9(8)12/h1-3,6,13H,4-5H2
InChIKeyYCKBQBOVTWWFBT-UHFFFAOYSA-N
MW283.52 g/mol
LogP2.61
Rot. Bonds4

About 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol

1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol (PubChem CID 116688899) has the molecular formula C9H9BrClFO2 and a molecular weight of 283.52 g/mol. Its IUPAC name is 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol
PubChem CID116688899
Molecular FormulaC9H9BrClFO2
Molecular Weight283.52 g/mol
Exact Mass281.95
IUPAC Name1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol
SMILESOC(CBr)COc1cccc(Cl)c1F
InChIInChI=1S/C9H9BrClFO2/c10-4-6(13)5-14-8-3-1-2-7(11)9(8)12/h1-3,6,13H,4-5H2
InChIKeyYCKBQBOVTWWFBT-UHFFFAOYSA-N
XLogP2.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
1-bromo-3-(2-iodophenoxy)propan-2-ol
CID 112560670
3-(2,3-difluorophenoxy)propane-1,2-diol
CID 79838719
1-chloro-3-(4-chlorobutoxy)-2-fluorobenzene
CID 116688904
1-chloro-2-fluoro-3-propoxybenzene
CID 125116301
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
potassium (3-chloro-2-fluorophenoxy)methyl-trifluoroboranuide
CID 116690712
3-[3-chloro-2-(hydroxymethyl)phenoxy]propane-1,2-diol
CID 82850685
2-[2-(3-chloro-2-fluorophenoxy)ethoxy]ethanol
CID 116689707
1-bromo-3-(3,5-difluorophenoxy)propan-2-ol
CID 112560779
1-(3-chloro-2-fluorophenyl)-3-(4-chlorophenoxy)propan-2-ol
CID 102867534
(2R)-1-(2-chlorophenoxy)-3-(diethylamino)propan-2-ol
CID 7185787

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol (CID 116688899) is 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol is OC(CBr)COc1cccc(Cl)c1F.
What is the InChIKey of 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol?
The InChIKey is YCKBQBOVTWWFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFO2/c10-4-6(13)5-14-8-3-1-2-7(11)9(8)12/h1-3,6,13H,4-5H2.
What are the key properties of 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol?
1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol has a molecular weight of 283.52 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-chloro-2-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 116688899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).