Home > Compound List > Compound details
151871-99-7 molecular structure
click picture or here to close

(3S)-3-amino-4,4,4-trifluorobutanoic acid

ChemBase ID: 813783
Molecular Formular: C4H6F3NO2
Molecular Mass: 157.0911496
Monoisotopic Mass: 157.0350631
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](C(F)(F)F)N)O
Canonical SMILES:
N[C@H](C(F)(F)F)CC(=O)O
InChI:
InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1
InChIKey:
XRXQOEWWPPJVII-REOHCLBHSA-N

Cite this record

CBID:813783 http://www.chembase.cn/molecule-813783.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-4,4,4-trifluorobutanoic acid
IUPAC Traditional name
(3S)-3-amino-4,4,4-trifluorobutanoic acid
Synonyms
(S)-3-amino-4,4,4-trifluorobutanoic acid
CAS Number
151871-99-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35869 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35869 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9699633  H Acceptors
H Donor LogD (pH = 5.5) -2.1286368 
LogD (pH = 7.4) -3.2401707  Log P -1.9310094 
Molar Refractivity 25.8231 cm3 Polarizability 10.005999 Å3
Polar Surface Area 63.32 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

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