(5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate

C9H6BrF3O3 — CID 151452125

IUPAC(5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate
SMILESO=C(Oc1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C9H6BrF3O3/c10-5-1-2-6(11)7(3-5)16-8(15)9(12,13)4-14/h1-3,14H,4H2
InChIKeyPGRZISHWLVCVDR-UHFFFAOYSA-N
MW299.04 g/mol
LogP2.12
Rot. Bonds3

About (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate

(5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate (PubChem CID 151452125) has the molecular formula C9H6BrF3O3 and a molecular weight of 299.04 g/mol. Its IUPAC name is (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate.

Molecular Properties

Compound Name(5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate
PubChem CID151452125
Molecular FormulaC9H6BrF3O3
Molecular Weight299.04 g/mol
Exact Mass297.95
IUPAC Name(5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate
SMILESO=C(Oc1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C9H6BrF3O3/c10-5-1-2-6(11)7(3-5)16-8(15)9(12,13)4-14/h1-3,14H,4H2
InChIKeyPGRZISHWLVCVDR-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.04
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
CID 114671564
hydrazinyl 3-(5-bromo-2-fluorophenoxy)propanoate
CID 114677081
2-(5-bromo-2-fluorophenyl)-2,2-difluoroethanol
CID 116841188
1-(5-bromo-2-fluorophenoxy)-2-methylpropan-2-ol
CID 99716802
(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
2-(5-bromo-2-fluorophenoxy)-N-(2-hydroxyethyl)acetamide
CID 114675145
(5-bromo-2-fluorophenyl) formate;(5-bromo-2-fluorophenyl)methanol
CID 160535121
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
(2S)-2-(5-bromo-2-fluorophenoxy)propan-1-ol
CID 163228830
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate?
The IUPAC name of (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate (CID 151452125) is (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate.
What is the SMILES notation for (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate?
The canonical SMILES for (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate is O=C(Oc1cc(Br)ccc1F)C(F)(F)CO.
What is the InChIKey of (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate?
The InChIKey is PGRZISHWLVCVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O3/c10-5-1-2-6(11)7(3-5)16-8(15)9(12,13)4-14/h1-3,14H,4H2.
What are the key properties of (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate?
(5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate has a molecular weight of 299.04 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluorophenyl) 2,2-difluoro-3-hydroxypropanoate is sourced from PubChem (CID 151452125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).