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116475-94-6 molecular structure
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N-[(4-fluorophenyl)methyl]-3-oxobutanamide

ChemBase ID: 310725
Molecular Formular: C11H12FNO2
Molecular Mass: 209.2168832
Monoisotopic Mass: 209.08520685
SMILES and InChIs

SMILES:
C(=O)(CC(=O)C)NCc1ccc(F)cc1
Canonical SMILES:
O=C(CC(=O)C)NCc1ccc(cc1)F
InChI:
InChI=1S/C11H12FNO2/c1-8(14)6-11(15)13-7-9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H,13,15)
InChIKey:
KXWOJMGFAXNTEB-UHFFFAOYSA-N

Cite this record

CBID:310725 http://www.chembase.cn/molecule-310725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-fluorophenyl)methyl]-3-oxobutanamide
IUPAC Traditional name
N-[(4-fluorophenyl)methyl]-3-oxobutanamide
Synonyms
N-(4-fluorobenzyl)-3-oxobutanamide
CAS Number
116475-94-6
MDL Number
MFCD00811434

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2824152  LogD (pH = 7.4) 1.2822862 
Log P 1.2824167  Molar Refractivity 54.0868 cm3
Polarizability 20.517334 Å3 Polar Surface Area 46.17 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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