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160706-71-8 molecular structure
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3-amino-1,1,1-trifluoropropan-2-ol

ChemBase ID: 100157
Molecular Formular: C3H6F3NO
Molecular Mass: 129.0810496
Monoisotopic Mass: 129.04014848
SMILES and InChIs

SMILES:
NCC(O)C(F)(F)F
Canonical SMILES:
NCC(C(F)(F)F)O
InChI:
InChI=1S/C3H6F3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2
InChIKey:
RISHBQWFBUTROQ-UHFFFAOYSA-N

Cite this record

CBID:100157 http://www.chembase.cn/molecule-100157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1,1,1-trifluoropropan-2-ol
IUPAC Traditional name
3-amino-1,1,1-trifluoropropan-2-ol
Synonyms
2-Hydroxy-3,3,3-trifluoropropylamine
3-Amino-1,1,1-trifluoropropan-2-ol
(2S)-3-amino-1,1,1-trifluoro-2-propanol
CAS Number
160706-71-8
431-38-9
MDL Number
MFCD02082679
PubChem SID
162086292
PubChem CID
418965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 418965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.221954  H Acceptors
H Donor LogD (pH = 5.5) -3.266696 
LogD (pH = 7.4) -2.1860847  Log P -0.30069757 
Molar Refractivity 21.3314 cm3 Polarizability 8.1587515 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 124 °C expand Show data source
99°C expand Show data source
Flash Point
>110°C expand Show data source
Hydrophobicity(logP)
-0.227 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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