Home > Compound List > Compound details
MFCD00172275 molecular structure
click picture or here to close

methyl 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate

ChemBase ID: 40444
Molecular Formular: C13H14ClF3N2O2
Molecular Mass: 322.7106696
Monoisotopic Mass: 322.06959004
SMILES and InChIs

SMILES:
c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)OC)CC1
Canonical SMILES:
COC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C13H14ClF3N2O2/c1-21-12(20)8-2-4-19(5-3-8)11-10(14)6-9(7-18-11)13(15,16)17/h6-8H,2-5H2,1H3
InChIKey:
LOCZYNBIWLJAKJ-UHFFFAOYSA-N

Cite this record

CBID:40444 http://www.chembase.cn/molecule-40444.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate
IUPAC Traditional name
methyl 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate
Synonyms
Methyl 1-[3-chloro-5-(trifluoromethyl)pyrid-2-yl]-4-piperidinecarboxylate 97%
Methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinecarboxylate
MDL Number
MFCD00172275
PubChem SID
162045207
PubChem CID
2775349

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775349 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1543424  LogD (pH = 7.4) 3.158914 
Log P 3.1589727  Molar Refractivity 72.5727 cm3
Polarizability 26.735052 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52 - 54 °C expand Show data source
52-54°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

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