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702-19-2 molecular structure
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4-(2-amino-3,3-difluoropropyl)benzene-1,2-diol

ChemBase ID: 797070
Molecular Formular: C9H11F2NO2
Molecular Mass: 203.1859464
Monoisotopic Mass: 203.07578504
SMILES and InChIs

SMILES:
c1(c(cc(cc1)CC(C(F)F)N)O)O
Canonical SMILES:
FC(C(Cc1ccc(c(c1)O)O)N)F
InChI:
InChI=1S/C9H11F2NO2/c10-9(11)6(12)3-5-1-2-7(13)8(14)4-5/h1-2,4,6,9,13-14H,3,12H2
InChIKey:
FTKXOWOYHYYAJM-UHFFFAOYSA-N

Cite this record

CBID:797070 http://www.chembase.cn/molecule-797070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-amino-3,3-difluoropropyl)benzene-1,2-diol
IUPAC Traditional name
4-(2-amino-3,3-difluoropropyl)benzene-1,2-diol
Synonyms
4-(2-AMino-3,3-difluoropropyl)benzene-1,2-diol
CAS Number
702-19-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5623 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5623 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.461076  H Acceptors
H Donor LogD (pH = 5.5) -0.58374274 
LogD (pH = 7.4) 0.993327  Log P 1.3066477 
Molar Refractivity 47.4788 cm3 Polarizability 18.057344 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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