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863668-04-6 molecular structure
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1-(4-fluorophenyl)-2-methylpropan-1-amine

ChemBase ID: 19005
Molecular Formular: C10H14FN
Molecular Mass: 167.2232632
Monoisotopic Mass: 167.11102767
SMILES and InChIs

SMILES:
C(c1ccc(cc1)F)(N)C(C)C
Canonical SMILES:
NC(c1ccc(cc1)F)C(C)C
InChI:
InChI=1S/C10H14FN/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7,10H,12H2,1-2H3
InChIKey:
DKHSXWXHXFRKON-UHFFFAOYSA-N

Cite this record

CBID:19005 http://www.chembase.cn/molecule-19005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-2-methylpropan-1-amine
IUPAC Traditional name
1-(4-fluorophenyl)-2-methylpropan-1-amine
Synonyms
1-(4-fluorophenyl)-2-methylpropan-1-amine
1-(4-Fluoro-phenyl)-2-methyl-propylamine
CAS Number
863668-04-6
MDL Number
MFCD07339047
PubChem SID
160982312
PubChem CID
4962877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4962877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4622777  LogD (pH = 7.4) 0.26829082 
Log P 2.5457864  Molar Refractivity 48.1622 cm3
Polarizability 18.864515 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.474 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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