(3,5-difluorophenyl) 2-hydroxypropanoate

C9H8F2O3 — CID 117051136

IUPAC(3,5-difluorophenyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C9H8F2O3/c1-5(12)9(13)14-8-3-6(10)2-7(11)4-8/h2-5,12H,1H3
InChIKeyXKLHWDXTMUFGMM-UHFFFAOYSA-N
MW202.16 g/mol
LogP1.25
Rot. Bonds2

About (3,5-difluorophenyl) 2-hydroxypropanoate

(3,5-difluorophenyl) 2-hydroxypropanoate (PubChem CID 117051136) has the molecular formula C9H8F2O3 and a molecular weight of 202.16 g/mol. Its IUPAC name is (3,5-difluorophenyl) 2-hydroxypropanoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 2-hydroxypropanoate
PubChem CID117051136
Molecular FormulaC9H8F2O3
Molecular Weight202.16 g/mol
Exact Mass202.04
IUPAC Name(3,5-difluorophenyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C9H8F2O3/c1-5(12)9(13)14-8-3-6(10)2-7(11)4-8/h2-5,12H,1H3
InChIKeyXKLHWDXTMUFGMM-UHFFFAOYSA-N
XLogP1.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 51.25
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

(3,5-difluorophenyl) 2-methylpropyl carbonate
CID 67161652
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
1-(3,5-difluorophenoxy)propan-2-ol
CID 62784687
4-O-(3,5-difluorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717004
[3,4-bis(2-hydroxypropanoyloxy)phenyl] 2-hydroxypropanoate;ethane
CID 143197438
(3-iodophenyl) (2R)-2-hydroxypropanoate
CID 130670103
4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91715583
(3,5-difluorophenyl) 2-methylidenebutanoate
CID 174922131
(2,3,4-trifluorophenyl) 2-hydroxypropanoate
CID 117051257
(3,5-difluorophenyl) prop-2-enyl carbonate
CID 91691289
4-(3,5-difluorophenoxy)pentan-2-one
CID 64697141
(2S)-2-amino-1-(3,5-difluorophenyl)propan-1-one
CID 141396004

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 2-hydroxypropanoate?
The IUPAC name of (3,5-difluorophenyl) 2-hydroxypropanoate (CID 117051136) is (3,5-difluorophenyl) 2-hydroxypropanoate.
What is the SMILES notation for (3,5-difluorophenyl) 2-hydroxypropanoate?
The canonical SMILES for (3,5-difluorophenyl) 2-hydroxypropanoate is CC(O)C(=O)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 2-hydroxypropanoate?
The InChIKey is XKLHWDXTMUFGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O3/c1-5(12)9(13)14-8-3-6(10)2-7(11)4-8/h2-5,12H,1H3.
What are the key properties of (3,5-difluorophenyl) 2-hydroxypropanoate?
(3,5-difluorophenyl) 2-hydroxypropanoate has a molecular weight of 202.16 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 2-hydroxypropanoate is sourced from PubChem (CID 117051136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).