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MFCD03094516 molecular structure
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4-(1,4-diazepan-1-yl)-6-methyl-2-(trifluoromethyl)quinoline

ChemBase ID: 100252
Molecular Formular: C16H18F3N3
Molecular Mass: 309.3294296
Monoisotopic Mass: 309.14528225
SMILES and InChIs

SMILES:
N1CCN(c2cc(nc3c2cc(cc3)C)C(F)(F)F)CCC1
Canonical SMILES:
Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCCC1
InChI:
InChI=1S/C16H18F3N3/c1-11-3-4-13-12(9-11)14(10-15(21-13)16(17,18)19)22-7-2-5-20-6-8-22/h3-4,9-10,20H,2,5-8H2,1H3
InChIKey:
NWEBRDKVSKEUNH-UHFFFAOYSA-N

Cite this record

CBID:100252 http://www.chembase.cn/molecule-100252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,4-diazepan-1-yl)-6-methyl-2-(trifluoromethyl)quinoline
IUPAC Traditional name
4-(1,4-diazepan-1-yl)-6-methyl-2-(trifluoromethyl)quinoline
Synonyms
1-[6-Methyl-2-(trifluoromethyl)quinol-4-yl]homopiperazine 97%
MDL Number
MFCD03094516
PubChem SID
162086927
PubChem CID
2775702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2775702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.30191976  LogD (pH = 7.4) 1.3372769 
Log P 3.5400958  Molar Refractivity 80.6716 cm3
Polarizability 30.782848 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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