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119386-96-8 molecular structure
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1-[3-(aminomethyl)-4-fluorobut-3-en-1-yl]-4-fluorobenzene

ChemBase ID: 128426
Molecular Formular: C11H13F2N
Molecular Mass: 197.2244264
Monoisotopic Mass: 197.10160586
SMILES and InChIs

SMILES:
Fc1ccc(cc1)CC/C(=C/F)/CN
Canonical SMILES:
NC/C(=C\F)/CCc1ccc(cc1)F
InChI:
InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2
InChIKey:
VXLBSYHAEKDUSU-UHFFFAOYSA-N

Cite this record

CBID:128426 http://www.chembase.cn/molecule-128426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(aminomethyl)-4-fluorobut-3-en-1-yl]-4-fluorobenzene
IUPAC Traditional name
mofegiline
Synonyms
MDL-72,974A
Mofegiline
CAS Number
119386-96-8
PubChem SID
162222733
PubChem CID
6437850
6504737
Chemspider ID
4942371
Unique Ingredient Identifier
1FMJ6D8Y1B
Wikipedia Title
Mofegiline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6244039  LogD (pH = 7.4) 0.2528159 
Log P 2.3706503  Molar Refractivity 53.0901 cm3
Polarizability 20.09901 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Excretion
Urine expand Show data source
Half Life
1-3 hours expand Show data source
Legal Status
Non-regulated expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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