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15996-84-6 molecular structure
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1-[4-(trifluoromethyl)phenyl]ethan-1-amine

ChemBase ID: 97395
Molecular Formular: C9H10F3N
Molecular Mass: 189.1776096
Monoisotopic Mass: 189.07653399
SMILES and InChIs

SMILES:
FC(c1ccc(cc1)C(C)N)(F)F
Canonical SMILES:
CC(c1ccc(cc1)C(F)(F)F)N
InChI:
InChI=1S/C9H10F3N/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6H,13H2,1H3
InChIKey:
GUMZDWPMXGQNBG-UHFFFAOYSA-N

Cite this record

CBID:97395 http://www.chembase.cn/molecule-97395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)phenyl]ethan-1-amine
IUPAC Traditional name
1-[4-(trifluoromethyl)phenyl]ethanamine
Synonyms
(RS)-1-[4-(Trifluoromethyl)phenyl]ethylamine 98%
1-[4-(trifluoromethyl)phenyl]ethanamine
CAS Number
15996-84-6
MDL Number
MFCD04038878
PubChem SID
162084003
PubChem CID
2782449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6098014  LogD (pH = 7.4) 0.18169774 
Log P 2.3934379  Molar Refractivity 44.9239 cm3
Polarizability 16.59493 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)
Boiling Point
76.5-77.5°C/4.8mm expand Show data source
Flash Point
83°C expand Show data source
Density
1.18 expand Show data source
Hydrophobicity(logP)
2.286 expand Show data source
Storage Warning
Corrosive/Harmful/Irritant/Air Sensitive/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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