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1145786-74-8 molecular structure
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(1S)-1-(4-fluorophenyl)propan-1-amine hydrochloride

ChemBase ID: 97689
Molecular Formular: C9H13ClFN
Molecular Mass: 189.6576232
Monoisotopic Mass: 189.07205532
SMILES and InChIs

SMILES:
N[C@H](c1ccc(cc1)F)CC.Cl
Canonical SMILES:
CC[C@@H](c1ccc(cc1)F)N.Cl
InChI:
InChI=1S/C9H12FN.ClH/c1-2-9(11)7-3-5-8(10)6-4-7;/h3-6,9H,2,11H2,1H3;1H/t9-;/m0./s1
InChIKey:
SNOAOHJQSMWUAH-FVGYRXGTSA-N

Cite this record

CBID:97689 http://www.chembase.cn/molecule-97689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(4-fluorophenyl)propan-1-amine hydrochloride
IUPAC Traditional name
(1S)-1-(4-fluorophenyl)propan-1-amine hydrochloride
Synonyms
(1S)-1-(4-fluorophenyl)propan-1-amine hydrochloride
(S)-alpha-Ethyl-4-fluorobenzylamine hydrochloride
(1S)-1-(4-Fluorophenyl)propylamine hydrochloride
CAS Number
1145786-74-8
MDL Number
MFCD11101159
PubChem SID
162084266
PubChem CID
45072351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45072351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8241099  LogD (pH = 7.4) -0.05283639 
Log P 2.1808136  Molar Refractivity 43.6906 cm3
Polarizability 17.022024 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)
Melting Point
253 - 255°C expand Show data source
Hydrophobicity(logP)
2.075 expand Show data source
Storage Warning
Corrosive/Harmful/Store under Argon 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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