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1260591-44-3 molecular structure
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[(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol

ChemBase ID: 800097
Molecular Formular: C12H14F3NO
Molecular Mass: 245.2408696
Monoisotopic Mass: 245.10274873
SMILES and InChIs

SMILES:
C(O)[C@H]1CNC[C@@H]1c1ccc(cc1)C(F)(F)F
Canonical SMILES:
OC[C@H]1CNC[C@@H]1c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C12H14F3NO/c13-12(14,15)10-3-1-8(2-4-10)11-6-16-5-9(11)7-17/h1-4,9,11,16-17H,5-7H2/t9-,11-/m1/s1
InChIKey:
LSWQWPWLFMPPGP-MWLCHTKSSA-N

Cite this record

CBID:800097 http://www.chembase.cn/molecule-800097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol
Synonyms
((3R,4S)-4-(4-(trifluoromethyl)phenyl)pyrrolidin-3-yl)methanol
CAS Number
1260591-44-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15485 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15485 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.409718  H Acceptors
H Donor LogD (pH = 5.5) -1.6762671 
LogD (pH = 7.4) -1.3459938  Log P 1.5593952 
Molar Refractivity 59.0762 cm3 Polarizability 21.962353 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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