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847448-32-2 molecular structure
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1-(3,4-difluorophenyl)propan-1-amine hydrochloride

ChemBase ID: 113069
Molecular Formular: C9H12ClF2N
Molecular Mass: 207.6480864
Monoisotopic Mass: 207.06263351
SMILES and InChIs

SMILES:
c1(cc(ccc1F)C(N)CC)F.Cl
Canonical SMILES:
CCC(c1ccc(c(c1)F)F)N.Cl
InChI:
InChI=1S/C9H11F2N.ClH/c1-2-9(12)6-3-4-7(10)8(11)5-6;/h3-5,9H,2,12H2,1H3;1H
InChIKey:
BNFNPNSBDYSQAL-UHFFFAOYSA-N

Cite this record

CBID:113069 http://www.chembase.cn/molecule-113069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-difluorophenyl)propan-1-amine hydrochloride
IUPAC Traditional name
1-(3,4-difluorophenyl)propan-1-amine hydrochloride
Synonyms
(1S)-1-(3,4-difluorophenyl)propan-1-amine hydrochloride
CAS Number
847448-32-2
PubChem SID
162098296
PubChem CID
18347099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Key Organics
SS-4425 external link Add to cart Please log in.
Data Source Data ID
PubChem 18347099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.670126  LogD (pH = 7.4) 0.22014813 
Log P 2.3235157  Molar Refractivity 43.907 cm3
Polarizability 16.718576 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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