(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate

C12H15FO3 — CID 54393447

IUPAC(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate
SMILESCC(OC(=O)Cc1ccccc1)C(O)CF
InChIInChI=1S/C12H15FO3/c1-9(11(14)8-13)16-12(15)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3
InChIKeyFRLHNUWAFQHOIK-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.49
Rot. Bonds5

About (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate

(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate (PubChem CID 54393447) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate.

Molecular Properties

Compound Name(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate
PubChem CID54393447
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate
SMILESCC(OC(=O)Cc1ccccc1)C(O)CF
InChIInChI=1S/C12H15FO3/c1-9(11(14)8-13)16-12(15)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3
InChIKeyFRLHNUWAFQHOIK-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-bromopropan-2-yl 2-phenylacetate
CID 102297805
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
1-bromoethyl 2-phenylacetate
CID 22386448
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320
1-phenylpropyl 2-phenylacetate
CID 59360641
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 55417641
1-phenylbutan-2-yl 2-phenylacetate
CID 86053968
[hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate
CID 67846524
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 55319467

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate?
The IUPAC name of (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate (CID 54393447) is (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate.
What is the SMILES notation for (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate?
The canonical SMILES for (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate is CC(OC(=O)Cc1ccccc1)C(O)CF.
What is the InChIKey of (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate?
The InChIKey is FRLHNUWAFQHOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-9(11(14)8-13)16-12(15)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3.
What are the key properties of (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate?
(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate has a molecular weight of 226.25 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate is sourced from PubChem (CID 54393447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).