4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid

C12H10FNO3 — CID 107936552

IUPAC4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H10FNO3/c1-7(4-11(15)16)12(17)8-2-3-10(13)9(5-8)6-14/h2-3,5,7H,4H2,1H3,(H,15,16)
InChIKeyZULYJBNBSRAWQI-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.99
Rot. Bonds4

About 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid

4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid (PubChem CID 107936552) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
PubChem CID107936552
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H10FNO3/c1-7(4-11(15)16)12(17)8-2-3-10(13)9(5-8)6-14/h2-3,5,7H,4H2,1H3,(H,15,16)
InChIKeyZULYJBNBSRAWQI-UHFFFAOYSA-N
XLogP1.99
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-cyanobutanoyl)-2-fluorobenzonitrile
CID 107936487
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
CID 118047075
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82322868
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
5-(2-chloro-2-phenylacetyl)-2-fluorobenzonitrile
CID 146010108
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile
CID 150778836
3-cyano-4-fluorobenzamide
CID 68505906
3-cyano-4-fluorobenzohydrazide
CID 59234832
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid (CID 107936552) is 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid?
The InChIKey is ZULYJBNBSRAWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-7(4-11(15)16)12(17)8-2-3-10(13)9(5-8)6-14/h2-3,5,7H,4H2,1H3,(H,15,16).
What are the key properties of 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid?
4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid has a molecular weight of 235.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 107936552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).