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607354-69-8 molecular structure
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1-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

ChemBase ID: 66383
Molecular Formular: C13H14F3NO2
Molecular Mass: 273.2509696
Monoisotopic Mass: 273.09766335
SMILES and InChIs

SMILES:
N1(CCC(CC1)C(=O)O)c1ccc(cc1)C(F)(F)F
Canonical SMILES:
OC(=O)C1CCN(CC1)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C13H14F3NO2/c14-13(15,16)10-1-3-11(4-2-10)17-7-5-9(6-8-17)12(18)19/h1-4,9H,5-8H2,(H,18,19)
InChIKey:
CZYGUSOIAORVRC-UHFFFAOYSA-N

Cite this record

CBID:66383 http://www.chembase.cn/molecule-66383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
Synonyms
1-(4-Trifluoromethylphenyl)piperidine-4-carboxylic acid
CAS Number
607354-69-8
MDL Number
MFCD05864757
PubChem SID
162032121
PubChem CID
11033023

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11033023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1500173  H Acceptors
H Donor LogD (pH = 5.5) 1.733951 
LogD (pH = 7.4) 0.11629247  Log P 1.9824194 
Molar Refractivity 64.8422 cm3 Polarizability 23.50278 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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