Home > Compound List > Compound details
MFCD05169708 molecular structure
click picture or here to close

1-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

ChemBase ID: 100452
Molecular Formular: C14H16F3NO2
Molecular Mass: 287.2775496
Monoisotopic Mass: 287.11331342
SMILES and InChIs

SMILES:
N1(CCC(CC1)C(=O)O)Cc1ccc(cc1)C(F)(F)F
Canonical SMILES:
OC(=O)C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C14H16F3NO2/c15-14(16,17)12-3-1-10(2-4-12)9-18-7-5-11(6-8-18)13(19)20/h1-4,11H,5-9H2,(H,19,20)
InChIKey:
OQCSXSSVAUPVIX-UHFFFAOYSA-N

Cite this record

CBID:100452 http://www.chembase.cn/molecule-100452.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
IUPAC Traditional name
1-{[4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
Synonyms
1-[4-(Trifluoromethyl)benzyl]piperidine-4-carboxylic acid 97%
MDL Number
MFCD05169708
PubChem SID
162086543
PubChem CID
4457853

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8972 external link Add to cart Please log in.
Data Source Data ID
PubChem 4457853 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8889232  H Acceptors
H Donor LogD (pH = 5.5) 0.12885511 
LogD (pH = 7.4) 0.12869234  Log P 0.13454464 
Molar Refractivity 68.9563 cm3 Polarizability 25.656324 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle