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58665-70-6 molecular structure
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4-(trifluoromethyl)cyclohexan-1-amine

ChemBase ID: 53684
Molecular Formular: C7H12F3N
Molecular Mass: 167.1720896
Monoisotopic Mass: 167.09218405
SMILES and InChIs

SMILES:
NC1CCC(CC1)C(F)(F)F
Canonical SMILES:
NC1CCC(CC1)C(F)(F)F
InChI:
InChI=1S/C7H12F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6H,1-4,11H2
InChIKey:
YCBWLMWEQURJHX-UHFFFAOYSA-N

Cite this record

CBID:53684 http://www.chembase.cn/molecule-53684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)cyclohexan-1-amine
IUPAC Traditional name
4-(trifluoromethyl)cyclohexan-1-amine
Synonyms
4-(Trifluoromethyl)cyclohexylamine
4-(trifluoromethyl)cyclohexanamine
CAS Number
58665-70-6
MDL Number
MFCD09040573
PubChem SID
162058447
PubChem CID
13714353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13714353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2898161  LogD (pH = 7.4) -1.0046172 
Log P 1.7381251  Molar Refractivity 36.3395 cm3
Polarizability 13.781016 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)
Hydrophobicity(logP)
1.295 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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