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4116-06-7 molecular structure
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(E)-[1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine

ChemBase ID: 98675
Molecular Formular: C17H18FN
Molecular Mass: 255.3299232
Monoisotopic Mass: 255.1423278
SMILES and InChIs

SMILES:
N(=C\c1ccccc1)/C(Cc1ccc(cc1)F)(C)C
Canonical SMILES:
Fc1ccc(cc1)CC(/N=C/c1ccccc1)(C)C
InChI:
InChI=1S/C17H18FN/c1-17(2,12-14-8-10-16(18)11-9-14)19-13-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKey:
HPAANHNPBCGDLR-UHFFFAOYSA-N

Cite this record

CBID:98675 http://www.chembase.cn/molecule-98675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-[1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine
[1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine
IUPAC Traditional name
(E)-[1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine
[1-(4-fluorophenyl)-2-methylpropan-2-yl](phenylmethylidene)amine
Synonyms
N-Benzylidene-1-(4-fluorophenyl)-2-amino-2-methylpropane
N-Benzylidene-1,1-dimethyl-2-(4-fluorophenyl)ethylamine
N-Benzylidene-1-(4-fluorophenyl)-2-methylpropan-2-amine
N-Benzylidene-alpha,alpha-dimethyl-4-fluorophenethylamine
N-苯亚甲基-1,1-二甲基-2-(4-氟苯基)乙胺
CAS Number
4116-06-7
EC Number
000-000-0
MDL Number
MFCD00151999
Beilstein Number
2940979
PubChem SID
162085061
PubChem CID
4991887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4991887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6538997  LogD (pH = 7.4) 4.337638 
Log P 4.7750735  Molar Refractivity 78.2368 cm3
Polarizability 29.431812 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43-45°C expand Show data source
43-45°C expand Show data source
Boiling Point
135°C/0.3mm expand Show data source
Storage Warning
Irritant expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
expand Show data source
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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