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75484-39-8 molecular structure
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4-fluoro-N-(piperidin-4-yl)benzamide

ChemBase ID: 34566
Molecular Formular: C12H15FN2O
Molecular Mass: 222.2587032
Monoisotopic Mass: 222.11684133
SMILES and InChIs

SMILES:
C1NCCC(C1)NC(=O)c1ccc(cc1)F
Canonical SMILES:
O=C(c1ccc(cc1)F)NC1CCNCC1
InChI:
InChI=1S/C12H15FN2O/c13-10-3-1-9(2-4-10)12(16)15-11-5-7-14-8-6-11/h1-4,11,14H,5-8H2,(H,15,16)
InChIKey:
IQRBPUVIUQDULO-UHFFFAOYSA-N

Cite this record

CBID:34566 http://www.chembase.cn/molecule-34566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-N-(piperidin-4-yl)benzamide
IUPAC Traditional name
4-fluoro-N-(piperidin-4-yl)benzamide
Synonyms
4-Fluoro-N-piperidin-4-ylbenzamide
CAS Number
75484-39-8
MDL Number
MFCD06740661
PubChem SID
160997873
PubChem CID
4778226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4778226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.861991  H Acceptors
H Donor LogD (pH = 5.5) -2.3861814 
LogD (pH = 7.4) -1.7018623  Log P 0.8340223 
Molar Refractivity 60.4059 cm3 Polarizability 22.83722 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175 - 177°C expand Show data source
Hydrophobicity(logP)
0.818 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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