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1017462-08-6 molecular structure
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[1-(4-fluorophenyl)cyclobutyl]methanamine

ChemBase ID: 266893
Molecular Formular: C11H14FN
Molecular Mass: 179.2339632
Monoisotopic Mass: 179.11102767
SMILES and InChIs

SMILES:
C1(c2ccc(cc2)F)(CN)CCC1
Canonical SMILES:
NCC1(CCC1)c1ccc(cc1)F
InChI:
InChI=1S/C11H14FN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-8,13H2
InChIKey:
YTFIUHZHMLAERQ-UHFFFAOYSA-N

Cite this record

CBID:266893 http://www.chembase.cn/molecule-266893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(4-fluorophenyl)cyclobutyl]methanamine
IUPAC Traditional name
[1-(4-fluorophenyl)cyclobutyl]methanamine
Synonyms
[1-(4-fluorophenyl)cyclobutyl]methanamine
CAS Number
1017462-08-6
MDL Number
MFCD09904317
PubChem SID
164322803
PubChem CID
24274221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24274221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.73240685  LogD (pH = 7.4) 0.217019 
Log P 2.2541938  Molar Refractivity 51.1713 cm3
Polarizability 19.900661 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.569 expand Show data source
Purity
95% expand Show data source
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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