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128562-95-8 molecular structure
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4-(trifluoromethyl)-1H-indole

ChemBase ID: 118532
Molecular Formular: C9H6F3N
Molecular Mass: 185.1458496
Monoisotopic Mass: 185.04523386
SMILES and InChIs

SMILES:
C(c1c2c([nH]cc2)ccc1)(F)(F)F
Canonical SMILES:
FC(c1cccc2c1cc[nH]2)(F)F
InChI:
InChI=1S/C9H6F3N/c10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h1-5,13H
InChIKey:
YTVBZSLUNRYKID-UHFFFAOYSA-N

Cite this record

CBID:118532 http://www.chembase.cn/molecule-118532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)-1H-indole
IUPAC Traditional name
4-(trifluoromethyl)-1H-indole
Synonyms
4-(trifluoromethyl)-1H-indole
CAS Number
128562-95-8
MDL Number
MFCD09954766
PubChem SID
162098505
PubChem CID
19803703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19803703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.109787  H Acceptors
H Donor LogD (pH = 5.5) 2.9498563 
LogD (pH = 7.4) 2.9498563  Log P 2.9498563 
Molar Refractivity 43.1182 cm3 Polarizability 16.527891 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.20776 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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