(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate

C12H11F2O3- — CID 7154074

IUPAC(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
SMILESC[C@H](CC(=O)[O-])CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/p-1/t7-/m0/s1
InChIKeyLHFALPXBGLCWGZ-ZETCQYMHSA-M
MW241.21 g/mol
LogP1.31
Rot. Bonds5

About (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate

(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate (PubChem CID 7154074) has the molecular formula C12H11F2O3- and a molecular weight of 241.21 g/mol. Its IUPAC name is (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Name(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
PubChem CID7154074
Molecular FormulaC12H11F2O3-
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
SMILESC[C@H](CC(=O)[O-])CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/p-1/t7-/m0/s1
InChIKeyLHFALPXBGLCWGZ-ZETCQYMHSA-M
XLogP1.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
4-(3,4-difluorophenyl)-2-methoxy-4-oxobutanoic acid
CID 10444483
5-(3,4-difluorophenyl)-5-oxopentanoate
CID 7009057
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510
1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105388
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094
4-amino-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291093
2-butan-2-yloxy-1-(3,4-difluorophenyl)ethanone
CID 60904694
1-(3,4-difluorophenyl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62333770
2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one
CID 64640863
1-(3,4-difluorophenyl)pentane-1,3-dione
CID 23234486

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate?
The IUPAC name of (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate (CID 7154074) is (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate.
What is the SMILES notation for (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate?
The canonical SMILES for (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate is C[C@H](CC(=O)[O-])CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate?
The InChIKey is LHFALPXBGLCWGZ-ZETCQYMHSA-M. The full InChI is InChI=1S/C12H12F2O3/c1-7(5-12(16)17)4-11(15)8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/p-1/t7-/m0/s1.
What are the key properties of (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate?
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate has a molecular weight of 241.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate is sourced from PubChem (CID 7154074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).