4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride

C16H16Cl2F3NO — CID 163942293

IUPAC4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(OC2CNCc3ccccc32)cc1
InChIInChI=1S/C16H14F3NO.2ClH/c17-16(18,19)12-5-7-13(8-6-12)21-15-10-20-9-11-3-1-2-4-14(11)15;;/h1-8,15,20H,9-10H2;2*1H
InChIKeyRSAWZNRHUWUESY-UHFFFAOYSA-N
MW366.21 g/mol
LogP4.77
Rot. Bonds2

About 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride

4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride (PubChem CID 163942293) has the molecular formula C16H16Cl2F3NO and a molecular weight of 366.21 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
PubChem CID163942293
Molecular FormulaC16H16Cl2F3NO
Molecular Weight366.21 g/mol
Exact Mass365.06
IUPAC Name4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(OC2CNCc3ccccc32)cc1
InChIInChI=1S/C16H14F3NO.2ClH/c17-16(18,19)12-5-7-13(8-6-12)21-15-10-20-9-11-3-1-2-4-14(11)15;;/h1-8,15,20H,9-10H2;2*1H
InChIKeyRSAWZNRHUWUESY-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole
CID 115104617
oxalic acid;5-phenoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 158118981
5-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 169116305
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole
CID 65046308
6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride
CID 122444720
4-chloro-1,2,3,4-tetrahydroisoquinoline
CID 91517111
4-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 58837525
4,7-bis(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115063800
4-[4-(trifluoromethyl)phenoxy]azepane
CID 63904061
4-(phenoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104294
1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine
CID 66819083
4-[2-chloro-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-1,2,3,4-tetrahydroisoquinoline
CID 163246040

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride?
The IUPAC name of 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride (CID 163942293) is 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride?
The canonical SMILES for 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride is Cl.Cl.FC(F)(F)c1ccc(OC2CNCc3ccccc32)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride?
The InChIKey is RSAWZNRHUWUESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO.2ClH/c17-16(18,19)12-5-7-13(8-6-12)21-15-10-20-9-11-3-1-2-4-14(11)15;;/h1-8,15,20H,9-10H2;2*1H.
What are the key properties of 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride?
4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride has a molecular weight of 366.21 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydroisoquinoline;dihydrochloride is sourced from PubChem (CID 163942293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).