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1033225-44-3 molecular structure
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1-N-(2,6-difluorophenyl)benzene-1,2-diamine

ChemBase ID: 180128
Molecular Formular: C12H10F2N2
Molecular Mass: 220.2180064
Monoisotopic Mass: 220.08120477
SMILES and InChIs

SMILES:
N(c1c(F)cccc1F)c1c(N)cccc1
Canonical SMILES:
Nc1ccccc1Nc1c(F)cccc1F
InChI:
InChI=1S/C12H10F2N2/c13-8-4-3-5-9(14)12(8)16-11-7-2-1-6-10(11)15/h1-7,16H,15H2
InChIKey:
UZIWWFQMWQTKMR-UHFFFAOYSA-N

Cite this record

CBID:180128 http://www.chembase.cn/molecule-180128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-(2,6-difluorophenyl)benzene-1,2-diamine
IUPAC Traditional name
1-N-(2,6-difluorophenyl)benzene-1,2-diamine
Synonyms
N-(2,6-Difluorophenyl)-1,2-benzenediamine
1-N-(2,6-difluorophenyl)benzene-1,2-diamine
CAS Number
1033225-44-3
MDL Number
MFCD11202197
PubChem SID
164236038
PubChem CID
29067599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29067599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.730038  H Acceptors
H Donor LogD (pH = 5.5) 2.86835 
LogD (pH = 7.4) 2.8696332  Log P 2.8696494 
Molar Refractivity 59.6774 cm3 Polarizability 21.54406 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.087 expand Show data source
Purity
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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