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MFCD12136317 molecular structure
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3-[(3-amino-4-fluorophenyl)formamido]propanamide

ChemBase ID: 270075
Molecular Formular: C10H12FN3O2
Molecular Mass: 225.2195832
Monoisotopic Mass: 225.09135486
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)F)N)NCCC(=O)N
Canonical SMILES:
NC(=O)CCNC(=O)c1ccc(c(c1)N)F
InChI:
InChI=1S/C10H12FN3O2/c11-7-2-1-6(5-8(7)12)10(16)14-4-3-9(13)15/h1-2,5H,3-4,12H2,(H2,13,15)(H,14,16)
InChIKey:
RLGKUGASDZREOM-UHFFFAOYSA-N

Cite this record

CBID:270075 http://www.chembase.cn/molecule-270075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-amino-4-fluorophenyl)formamido]propanamide
IUPAC Traditional name
3-[(3-amino-4-fluorophenyl)formamido]propanamide
Synonyms
3-[(3-amino-4-fluorophenyl)formamido]propanamide
MDL Number
MFCD12136317
PubChem SID
164325985
PubChem CID
43553052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68759 external link Add to cart Please log in.
Data Source Data ID
PubChem 43553052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.698848  H Acceptors
H Donor LogD (pH = 5.5) -0.7306429 
LogD (pH = 7.4) -0.7306088  Log P -0.7306084 
Molar Refractivity 57.5561 cm3 Polarizability 20.822088 Å3
Polar Surface Area 98.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.645 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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