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71198-37-3 molecular structure
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1-[3-(trifluoromethyl)phenyl]guanidine

ChemBase ID: 117396
Molecular Formular: C8H8F3N3
Molecular Mass: 203.1644296
Monoisotopic Mass: 203.06703193
SMILES and InChIs

SMILES:
C(c1cc(NC(=N)N)ccc1)(F)(F)F
Canonical SMILES:
NC(=N)Nc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C8H8F3N3/c9-8(10,11)5-2-1-3-6(4-5)14-7(12)13/h1-4H,(H4,12,13,14)
InChIKey:
UNZKIANEZWFDER-UHFFFAOYSA-N

Cite this record

CBID:117396 http://www.chembase.cn/molecule-117396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethyl)phenyl]guanidine
IUPAC Traditional name
1-[3-(trifluoromethyl)phenyl]guanidine
Synonyms
N-[3-(trifluoromethyl)phenyl]guanidine
CAS Number
71198-37-3
MDL Number
MFCD10000733
PubChem SID
162102074
PubChem CID
5173985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2158-0385 external link Add to cart Please log in.
Data Source Data ID
PubChem 5173985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5882906  LogD (pH = 7.4) -0.45019123 
Log P 1.8250873  Molar Refractivity 58.1655 cm3
Polarizability 16.391998 Å3 Polar Surface Area 61.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.31476 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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