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1215166-79-2 molecular structure
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2-amino-2-(3,3-difluorocyclobutyl)acetonitrile hydrochloride

ChemBase ID: 65098
Molecular Formular: C6H9ClF2N2
Molecular Mass: 182.5988664
Monoisotopic Mass: 182.04223242
SMILES and InChIs

SMILES:
C1(CC(C1)C(N)C#N)(F)F.Cl
Canonical SMILES:
NC(C1CC(C1)(F)F)C#N.Cl
InChI:
InChI=1S/C6H8F2N2.ClH/c7-6(8)1-4(2-6)5(10)3-9;/h4-5H,1-2,10H2;1H
InChIKey:
KHHSKCARNRUUNM-UHFFFAOYSA-N

Cite this record

CBID:65098 http://www.chembase.cn/molecule-65098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(3,3-difluorocyclobutyl)acetonitrile hydrochloride
IUPAC Traditional name
2-amino-2-(3,3-difluorocyclobutyl)acetonitrile hydrochloride
Synonyms
2-Amino-2-(3,3-difluorocyclobutyl)acetonitrile hydrochloride
CAS Number
1215166-79-2
MDL Number
MFCD16039585
PubChem SID
162030837
PubChem CID
55279777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 55279777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4283676  LogD (pH = 7.4) -0.2524585 
Log P -0.16556826  Molar Refractivity 31.8668 cm3
Polarizability 12.029147 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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