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1260592-78-6 molecular structure
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2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethan-1-amine

ChemBase ID: 799442
Molecular Formular: C6H12F2N2
Molecular Mass: 150.1696864
Monoisotopic Mass: 150.09685483
SMILES and InChIs

SMILES:
C(CN1C[C@H]([C@@H](C1)F)F)N
Canonical SMILES:
NCCN1C[C@H]([C@@H](C1)F)F
InChI:
InChI=1S/C6H12F2N2/c7-5-3-10(2-1-9)4-6(5)8/h5-6H,1-4,9H2/t5-,6-/m1/s1
InChIKey:
WILLGJVEEBGWJD-PHDIDXHHSA-N

Cite this record

CBID:799442 http://www.chembase.cn/molecule-799442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethan-1-amine
IUPAC Traditional name
2-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]ethanamine
Synonyms
2-((3R,4R)-3,4-difluoropyrrolidin-1-yl)ethanamine
CAS Number
1260592-78-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14029 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14029 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.2448056  LogD (pH = 7.4) -2.196124 
Log P -0.25682563  Molar Refractivity 34.5097 cm3
Polarizability 13.604651 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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