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25452-22-6 molecular structure
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2-{[(2-fluorophenyl)methyl]amino}-2-methylpropan-1-ol

ChemBase ID: 312450
Molecular Formular: C11H16FNO
Molecular Mass: 197.2492432
Monoisotopic Mass: 197.12159236
SMILES and InChIs

SMILES:
c1(CNC(CO)(C)C)c(F)cccc1
Canonical SMILES:
OCC(NCc1ccccc1F)(C)C
InChI:
InChI=1S/C11H16FNO/c1-11(2,8-14)13-7-9-5-3-4-6-10(9)12/h3-6,13-14H,7-8H2,1-2H3
InChIKey:
XSAHDDWAENJQAZ-UHFFFAOYSA-N

Cite this record

CBID:312450 http://www.chembase.cn/molecule-312450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2-fluorophenyl)methyl]amino}-2-methylpropan-1-ol
IUPAC Traditional name
2-{[(2-fluorophenyl)methyl]amino}-2-methylpropan-1-ol
Synonyms
2-[(2-fluorobenzyl)amino]-2-methyl-1-propanol
CAS Number
25452-22-6
MDL Number
MFCD07407494

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) -1.1754215  LogD (pH = 7.4) 0.4710978 
Log P 1.6813463  Molar Refractivity 54.8717 cm3
Polarizability 21.32915 Å3 Polar Surface Area 32.26 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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