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886762-80-7 molecular structure
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6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 808696
Molecular Formular: C9H9F2NO
Molecular Mass: 185.1706664
Monoisotopic Mass: 185.06522035
SMILES and InChIs

SMILES:
NC1CCOc2c(cc(cc12)F)F
Canonical SMILES:
Fc1cc2C(N)CCOc2c(c1)F
InChI:
InChI=1S/C9H9F2NO/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4,8H,1-2,12H2
InChIKey:
ZKIGFYDHFRNAMR-UHFFFAOYSA-N

Cite this record

CBID:808696 http://www.chembase.cn/molecule-808696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
6,8-DIFLUORO-CHROMAN-4-YLAMINE
CAS Number
886762-80-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26885 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26885 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -1.692072  LogD (pH = 7.4) -0.29240713 
Log P 1.1749487  Molar Refractivity 43.994 cm3
Polarizability 16.748758 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

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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