(2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid

C15H17F3O4 — CID 158172797

IUPAC(2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid
SMILESCC[C@@](C)(CC(=O)Cc1ccc(OC(F)F)cc1F)C(=O)O
InChIInChI=1S/C15H17F3O4/c1-3-15(2,13(20)21)8-10(19)6-9-4-5-11(7-12(9)16)22-14(17)18/h4-5,7,14H,3,6,8H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyFXQSZQKKVXQXBW-HNNXBMFYSA-N
MW318.29 g/mol
LogP3.43
Rot. Bonds8

About (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid

(2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid (PubChem CID 158172797) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid
PubChem CID158172797
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name(2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid
SMILESCC[C@@](C)(CC(=O)Cc1ccc(OC(F)F)cc1F)C(=O)O
InChIInChI=1S/C15H17F3O4/c1-3-15(2,13(20)21)8-10(19)6-9-4-5-11(7-12(9)16)22-14(17)18/h4-5,7,14H,3,6,8H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyFXQSZQKKVXQXBW-HNNXBMFYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-5-[4-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxopentanoic acid
CID 159935988
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
(2S)-4-[4-amino-5-chloro-2-(difluoromethoxy)phenyl]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 152883929
1-bromo-3-[2-bromo-4-(difluoromethoxy)phenyl]propan-2-one
CID 134616182
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
2-[2-amino-5-(difluoromethoxy)phenyl]-2-methylpentanoic acid
CID 106702329
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
CID 97109406
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105135666
4-(difluoromethoxy)-2-fluoro-1-methylbenzene;ethane
CID 142506670

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid?
The IUPAC name of (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid (CID 158172797) is (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid?
The canonical SMILES for (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid is CC[C@@](C)(CC(=O)Cc1ccc(OC(F)F)cc1F)C(=O)O.
What is the InChIKey of (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid?
The InChIKey is FXQSZQKKVXQXBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-3-15(2,13(20)21)8-10(19)6-9-4-5-11(7-12(9)16)22-14(17)18/h4-5,7,14H,3,6,8H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid?
(2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid has a molecular weight of 318.29 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[4-(difluoromethoxy)-2-fluorophenyl]-2-ethyl-2-methyl-4-oxopentanoic acid is sourced from PubChem (CID 158172797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).