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946125-80-0 molecular structure
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3-(aminomethyl)-2-fluoroaniline

ChemBase ID: 814539
Molecular Formular: C7H9FN2
Molecular Mass: 140.1581632
Monoisotopic Mass: 140.07497652
SMILES and InChIs

SMILES:
Nc1c(c(ccc1)CN)F
Canonical SMILES:
NCc1cccc(c1F)N
InChI:
InChI=1S/C7H9FN2/c8-7-5(4-9)2-1-3-6(7)10/h1-3H,4,9-10H2
InChIKey:
KRQXEGWEULWWFV-UHFFFAOYSA-N

Cite this record

CBID:814539 http://www.chembase.cn/molecule-814539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(aminomethyl)-2-fluoroaniline
IUPAC Traditional name
3-(aminomethyl)-2-fluoroaniline
Synonyms
3-(aminomethyl)-2-fluoroaniline
CAS Number
946125-80-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36726 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36726 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.035303  H Acceptors
H Donor LogD (pH = 5.5) -2.5260715 
LogD (pH = 7.4) -1.3203808  Log P 0.41279024 
Molar Refractivity 39.4482 cm3 Polarizability 14.491748 Å3
Polar Surface Area 52.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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