(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate

C16H12F2O3 — CID 55375913

IUPAC(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
SMILESCC(OC(=O)c1ccc(F)c(F)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H12F2O3/c1-10(15(19)11-5-3-2-4-6-11)21-16(20)12-7-8-13(17)14(18)9-12/h2-10H,1H3
InChIKeyQCXNLMSYWXECIG-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.39
Rot. Bonds4

About (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate

(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate (PubChem CID 55375913) has the molecular formula C16H12F2O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
PubChem CID55375913
Molecular FormulaC16H12F2O3
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
SMILESCC(OC(=O)c1ccc(F)c(F)c1)C(=O)c1ccccc1
InChIInChI=1S/C16H12F2O3/c1-10(15(19)11-5-3-2-4-6-11)21-16(20)12-7-8-13(17)14(18)9-12/h2-10H,1H3
InChIKeyQCXNLMSYWXECIG-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
CID 55338939
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16578086
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531734
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 26201640
1-(3,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 62030770
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991804
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260883
[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 27010664
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
(1-oxo-1-phenylpropan-2-yl) 4-(difluoromethylsulfonyl)benzoate
CID 16577929
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate (CID 55375913) is (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate is CC(OC(=O)c1ccc(F)c(F)c1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate?
The InChIKey is QCXNLMSYWXECIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O3/c1-10(15(19)11-5-3-2-4-6-11)21-16(20)12-7-8-13(17)14(18)9-12/h2-10H,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate?
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate has a molecular weight of 290.27 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate is sourced from PubChem (CID 55375913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).