fluorobenzene;4-oxobutanoic acid

C10H11FO3 — CID 88636565

IUPACfluorobenzene;4-oxobutanoic acid
SMILESFc1ccccc1.O=CCCC(=O)O
InChIInChI=1S/C6H5F.C4H6O3/c7-6-4-2-1-3-5-6;5-3-1-2-4(6)7/h1-5H;3H,1-2H2,(H,6,7)
InChIKeyFTDSMAFUXUTXFE-UHFFFAOYSA-N
MW198.19 g/mol
LogP1.88
Rot. Bonds3

About fluorobenzene;4-oxobutanoic acid

fluorobenzene;4-oxobutanoic acid (PubChem CID 88636565) has the molecular formula C10H11FO3 and a molecular weight of 198.19 g/mol. Its IUPAC name is fluorobenzene;4-oxobutanoic acid.

Molecular Properties

Compound Namefluorobenzene;4-oxobutanoic acid
PubChem CID88636565
Molecular FormulaC10H11FO3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Namefluorobenzene;4-oxobutanoic acid
SMILESFc1ccccc1.O=CCCC(=O)O
InChIInChI=1S/C6H5F.C4H6O3/c7-6-4-2-1-3-5-6;5-3-1-2-4(6)7/h1-5H;3H,1-2H2,(H,6,7)
InChIKeyFTDSMAFUXUTXFE-UHFFFAOYSA-N
XLogP1.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-difluorophenyl)propanoic acid;fluorobenzene
CID 144589467
fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692
4-hydroxybutanoic acid;4-oxobutanoic acid
CID 89310122
(E)-5-phenylpent-4-enoic acid
CID 5370650
4-[methyl(diphenyl)silyl]-4-oxobutanal
CID 10333988
fluorobenzene;propanoyl chloride
CID 161139565
fluorobenzene;prop-2-enoyl chloride
CID 159760934
2H-benzotriazole;butanedioic acid
CID 160818009
fluorobenzene fluoride
CID 139243602
cobalt;fluorobenzene
CID 139244086
fluorobenzene;nickel
CID 175250202
4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 161321713

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;4-oxobutanoic acid?
The IUPAC name of fluorobenzene;4-oxobutanoic acid (CID 88636565) is fluorobenzene;4-oxobutanoic acid.
What is the SMILES notation for fluorobenzene;4-oxobutanoic acid?
The canonical SMILES for fluorobenzene;4-oxobutanoic acid is Fc1ccccc1.O=CCCC(=O)O.
What is the InChIKey of fluorobenzene;4-oxobutanoic acid?
The InChIKey is FTDSMAFUXUTXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F.C4H6O3/c7-6-4-2-1-3-5-6;5-3-1-2-4(6)7/h1-5H;3H,1-2H2,(H,6,7).
What are the key properties of fluorobenzene;4-oxobutanoic acid?
fluorobenzene;4-oxobutanoic acid has a molecular weight of 198.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;4-oxobutanoic acid is sourced from PubChem (CID 88636565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).