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1196154-02-5 molecular structure
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1-chloro-7-(trifluoromethyl)isoquinoline

ChemBase ID: 814118
Molecular Formular: C10H5ClF3N
Molecular Mass: 231.6016096
Monoisotopic Mass: 231.00626151
SMILES and InChIs

SMILES:
c1(cc2c(cc1)ccnc2Cl)C(F)(F)F
Canonical SMILES:
Clc1nccc2c1cc(cc2)C(F)(F)F
InChI:
InChI=1S/C10H5ClF3N/c11-9-8-5-7(10(12,13)14)2-1-6(8)3-4-15-9/h1-5H
InChIKey:
IDLZWSXTPUMLMP-UHFFFAOYSA-N

Cite this record

CBID:814118 http://www.chembase.cn/molecule-814118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-7-(trifluoromethyl)isoquinoline
IUPAC Traditional name
1-chloro-7-(trifluoromethyl)isoquinoline
Synonyms
1-chloro-7-(trifluoromethyl)isoquinoline
CAS Number
1196154-02-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36262 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36262 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.447084  LogD (pH = 7.4) 3.44712 
Log P 3.4471204  Molar Refractivity 52.1911 cm3
Polarizability 19.93432 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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