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359715-61-0 molecular structure
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[1-(3-fluorophenyl)cyclopentyl]methanamine

ChemBase ID: 19055
Molecular Formular: C12H16FN
Molecular Mass: 193.2605432
Monoisotopic Mass: 193.12667774
SMILES and InChIs

SMILES:
C1(c2cc(F)ccc2)(CN)CCCC1
Canonical SMILES:
NCC1(CCCC1)c1cccc(c1)F
InChI:
InChI=1S/C12H16FN/c13-11-5-3-4-10(8-11)12(9-14)6-1-2-7-12/h3-5,8H,1-2,6-7,9,14H2
InChIKey:
DNRJUAGGSQWTTG-UHFFFAOYSA-N

Cite this record

CBID:19055 http://www.chembase.cn/molecule-19055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(3-fluorophenyl)cyclopentyl]methanamine
IUPAC Traditional name
[1-(3-fluorophenyl)cyclopentyl]methanamine
Synonyms
1-[1-(3-fluorophenyl)cyclopentyl]methanamine
C-[1-(3-Fluoro-phenyl)-cyclopentyl]-methylamine
CAS Number
359715-61-0
MDL Number
MFCD06213186
PubChem SID
160982362
PubChem CID
16767212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16767212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.2833747  LogD (pH = 7.4) 0.69926107 
Log P 2.6987624  Molar Refractivity 55.7723 cm3
Polarizability 21.743422 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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