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133184-80-2 molecular structure
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2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline

ChemBase ID: 47656
Molecular Formular: C11H13F3N2
Molecular Mass: 230.2295296
Monoisotopic Mass: 230.10308309
SMILES and InChIs

SMILES:
C(c1cc(c(N2CCCC2)cc1)N)(F)(F)F
Canonical SMILES:
Nc1cc(ccc1N1CCCC1)C(F)(F)F
InChI:
InChI=1S/C11H13F3N2/c12-11(13,14)8-3-4-10(9(15)7-8)16-5-1-2-6-16/h3-4,7H,1-2,5-6,15H2
InChIKey:
HPDFKXPVMXSXGE-UHFFFAOYSA-N

Cite this record

CBID:47656 http://www.chembase.cn/molecule-47656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
IUPAC Traditional name
2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
Synonyms
2-(1-Pyrrolidinyl)-5-(trifluoromethyl)aniline
2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
N-[2-Amino-4-(trifluoromethyl)phenyl]pyrrolidine 97%
CAS Number
133184-80-2
MDL Number
MFCD00042162
PubChem SID
162052419
PubChem CID
518751

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5155447  LogD (pH = 7.4) 2.5357459 
Log P 2.5360096  Molar Refractivity 58.7017 cm3
Polarizability 20.345852 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
33-35°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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