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401930-07-2 molecular structure
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1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

ChemBase ID: 95121
Molecular Formular: C10H12F3N3O
Molecular Mass: 247.2169896
Monoisotopic Mass: 247.09324668
SMILES and InChIs

SMILES:
n1c(nccc1C(F)(F)F)N1CCC(CC1)O
Canonical SMILES:
OC1CCN(CC1)c1nccc(n1)C(F)(F)F
InChI:
InChI=1S/C10H12F3N3O/c11-10(12,13)8-1-4-14-9(15-8)16-5-2-7(17)3-6-16/h1,4,7,17H,2-3,5-6H2
InChIKey:
QQWTYVSELDRYPM-UHFFFAOYSA-N

Cite this record

CBID:95121 http://www.chembase.cn/molecule-95121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
IUPAC Traditional name
1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
Synonyms
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol 97%
1-(4-(Trifluoromethyl)pyrimidin-2-yl)piperidin-4-ol
CAS Number
401930-07-2
MDL Number
MFCD01311906
PubChem SID
162081771
PubChem CID
2795837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.177564  H Acceptors
H Donor LogD (pH = 5.5) 1.4178205 
LogD (pH = 7.4) 1.4183174  Log P 1.4183238 
Molar Refractivity 56.4229 cm3 Polarizability 20.097029 Å3
Polar Surface Area 49.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-100°C expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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