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90390-11-7 molecular structure
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methyl({[4-(trifluoromethyl)phenyl]methyl})amine

ChemBase ID: 101727
Molecular Formular: C9H10F3N
Molecular Mass: 189.1776096
Monoisotopic Mass: 189.07653399
SMILES and InChIs

SMILES:
C(c1ccc(cc1)CNC)(F)(F)F
Canonical SMILES:
CNCc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
InChIKey:
YMSMEZAYZIYFGA-UHFFFAOYSA-N

Cite this record

CBID:101727 http://www.chembase.cn/molecule-101727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[4-(trifluoromethyl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[4-(trifluoromethyl)phenyl]methyl})amine
Synonyms
N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
N-methyl-N-[4-(trifluoromethyl)benzyl]amine
CAS Number
90390-11-7
MDL Number
MFCD04115411
PubChem SID
162087609
PubChem CID
485420

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7695865  LogD (pH = 7.4) 0.2916756 
Log P 2.4094431  Molar Refractivity 45.2797 cm3
Polarizability 16.595303 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
193 - 195°C expand Show data source
Hydrophobicity(logP)
2.393 expand Show data source
Purity
95% expand Show data source
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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