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MFCD01631402 molecular structure
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[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methanamine

ChemBase ID: 93078
Molecular Formular: C8H6ClF4N
Molecular Mass: 227.5865528
Monoisotopic Mass: 227.01248976
SMILES and InChIs

SMILES:
Fc1c(c(ccc1Cl)C(F)(F)F)CN
Canonical SMILES:
NCc1c(F)c(Cl)ccc1C(F)(F)F
InChI:
InChI=1S/C8H6ClF4N/c9-6-2-1-5(8(11,12)13)4(3-14)7(6)10/h1-2H,3,14H2
InChIKey:
PFFHSWMYXNZCJJ-UHFFFAOYSA-N

Cite this record

CBID:93078 http://www.chembase.cn/molecule-93078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methanamine
IUPAC Traditional name
[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methanamine
Synonyms
3-Chloro-2-fluoro-6-(trifluoromethyl)benzylamine
MDL Number
MFCD01631402
PubChem SID
162079774
PubChem CID
2773762

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 2773762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.07450459  LogD (pH = 7.4) 1.4324015 
Log P 2.7236094  Molar Refractivity 45.5263 cm3
Polarizability 16.699682 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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