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810659-05-3 molecular structure
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(4,4-difluorocyclohexyl)methanamine

ChemBase ID: 52882
Molecular Formular: C7H13F2N
Molecular Mass: 149.1816264
Monoisotopic Mass: 149.10160586
SMILES and InChIs

SMILES:
NCC1CCC(CC1)(F)F
Canonical SMILES:
NCC1CCC(CC1)(F)F
InChI:
InChI=1S/C7H13F2N/c8-7(9)3-1-6(5-10)2-4-7/h6H,1-5,10H2
InChIKey:
XAAFYIOYLLPWMM-UHFFFAOYSA-N

Cite this record

CBID:52882 http://www.chembase.cn/molecule-52882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4,4-difluorocyclohexyl)methanamine
IUPAC Traditional name
(4,4-difluorocyclohexyl)methanamine
Synonyms
(4,4-Difluorocyclohexyl)methylamine
(4,4-difluorocyclohexyl)methanamine
CAS Number
810659-05-3
MDL Number
MFCD11113217
PubChem SID
162057645
PubChem CID
15604494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15604494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0486047  LogD (pH = 7.4) -1.6375676 
Log P 0.9756806  Molar Refractivity 36.2596 cm3
Polarizability 13.897767 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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