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105219-40-7 molecular structure
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3-(3,5-difluorophenyl)propan-1-amine

ChemBase ID: 244473
Molecular Formular: C9H11F2N
Molecular Mass: 171.1871464
Monoisotopic Mass: 171.0859558
SMILES and InChIs

SMILES:
c1c(cc(cc1F)CCCN)F
Canonical SMILES:
NCCCc1cc(F)cc(c1)F
InChI:
InChI=1S/C9H11F2N/c10-8-4-7(2-1-3-12)5-9(11)6-8/h4-6H,1-3,12H2
InChIKey:
RZUIWLNDDJBKKL-UHFFFAOYSA-N

Cite this record

CBID:244473 http://www.chembase.cn/molecule-244473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-difluorophenyl)propan-1-amine
IUPAC Traditional name
3-(3,5-difluorophenyl)propan-1-amine
Synonyms
3-(3,5-difluorophenyl)propan-1-amine
3-(3,5-DIFLUORO-PHENYL)-PROPYLAMINE
CAS Number
105219-40-7
MDL Number
MFCD07374096
PubChem SID
164300383
PubChem CID
14049913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14049913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9023415  LogD (pH = 7.4) -0.37988386 
Log P 2.117648  Molar Refractivity 44.3202 cm3
Polarizability 16.651976 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)
2.098 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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