N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride

C20H23Cl2F3N2 — CID 3068693

IUPACN,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccccc2C(F)(F)F)=N1.Cl.Cl
InChIInChI=1S/C20H21F3N2.2ClH/c1-25(2)12-11-15-13-14-7-3-4-8-16(14)19(24-15)17-9-5-6-10-18(17)20(21,22)23;;/h3-10,15H,11-13H2,1-2H3;2*1H
InChIKeyMPWYIPZNFXHXCI-UHFFFAOYSA-N
MW419.32 g/mol
LogP5.26
Rot. Bonds4

About N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride

N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride (PubChem CID 3068693) has the molecular formula C20H23Cl2F3N2 and a molecular weight of 419.32 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride
PubChem CID3068693
Molecular FormulaC20H23Cl2F3N2
Molecular Weight419.32 g/mol
Exact Mass418.12
IUPAC NameN,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccccc2C(F)(F)F)=N1.Cl.Cl
InChIInChI=1S/C20H21F3N2.2ClH/c1-25(2)12-11-15-13-14-7-3-4-8-16(14)19(24-15)17-9-5-6-10-18(17)20(21,22)23;;/h3-10,15H,11-13H2,1-2H3;2*1H
InChIKeyMPWYIPZNFXHXCI-UHFFFAOYSA-N
XLogP5.26
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride?
The IUPAC name of N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride (CID 3068693) is N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride?
The canonical SMILES for N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride is CN(C)CCC1Cc2ccccc2C(c2ccccc2C(F)(F)F)=N1.Cl.Cl.
What is the InChIKey of N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride?
The InChIKey is MPWYIPZNFXHXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2.2ClH/c1-25(2)12-11-15-13-14-7-3-4-8-16(14)19(24-15)17-9-5-6-10-18(17)20(21,22)23;;/h3-10,15H,11-13H2,1-2H3;2*1H.
What are the key properties of N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride?
N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride has a molecular weight of 419.32 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[2-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-3-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 3068693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).