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143101-25-1 molecular structure
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2-ethynyl-4,5-difluoroaniline

ChemBase ID: 96854
Molecular Formular: C8H5F2N
Molecular Mass: 153.1288064
Monoisotopic Mass: 153.03900561
SMILES and InChIs

SMILES:
Nc1c(cc(c(c1)F)F)C#C
Canonical SMILES:
C#Cc1cc(F)c(cc1N)F
InChI:
InChI=1S/C8H5F2N/c1-2-5-3-6(9)7(10)4-8(5)11/h1,3-4H,11H2
InChIKey:
LNQYKYKVMWBRQK-UHFFFAOYSA-N

Cite this record

CBID:96854 http://www.chembase.cn/molecule-96854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethynyl-4,5-difluoroaniline
IUPAC Traditional name
2-ethynyl-4,5-difluoroaniline
Synonyms
4,5-Difluoro-2-ethynylaniline
CAS Number
143101-25-1
PubChem SID
162083498
PubChem CID
15039780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 15039780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5803788  LogD (pH = 7.4) 1.5805568 
Log P 1.580559  Molar Refractivity 36.3635 cm3
Polarizability 13.458736 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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