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60509-33-3 molecular structure
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butyl[(2-fluorophenyl)methyl]amine

ChemBase ID: 312515
Molecular Formular: C11H16FN
Molecular Mass: 181.2498432
Monoisotopic Mass: 181.12667774
SMILES and InChIs

SMILES:
c1(c(F)cccc1)CNCCCC
Canonical SMILES:
CCCCNCc1ccccc1F
InChI:
InChI=1S/C11H16FN/c1-2-3-8-13-9-10-6-4-5-7-11(10)12/h4-7,13H,2-3,8-9H2,1H3
InChIKey:
WSMSXSDYRRSIRN-UHFFFAOYSA-N

Cite this record

CBID:312515 http://www.chembase.cn/molecule-312515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl[(2-fluorophenyl)methyl]amine
IUPAC Traditional name
butyl[(2-fluorophenyl)methyl]amine
Synonyms
N-(2-fluorobenzyl)-1-butanamine
CAS Number
60509-33-3
MDL Number
MFCD07407517

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.1069635  LogD (pH = 7.4) 1.23248 
Log P 2.9981956  Molar Refractivity 53.396 cm3
Polarizability 20.708122 Å3 Polar Surface Area 12.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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