1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride

C26H32Cl2F6N2 — CID 138398761

IUPAC1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccccc1CNCC12CCC(CNCc3ccccc3C(F)(F)F)(CC1)CC2
InChIInChI=1S/C26H30F6N2.2ClH/c27-25(28,29)21-7-3-1-5-19(21)15-33-17-23-9-12-24(13-10-23,14-11-23)18-34-16-20-6-2-4-8-22(20)26(30,31)32;;/h1-8,33-34H,9-18H2;2*1H
InChIKeyUJFIOYBFWBTUIG-UHFFFAOYSA-N
MW557.45 g/mol
LogP7.79
Rot. Bonds8

About 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride

1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride (PubChem CID 138398761) has the molecular formula C26H32Cl2F6N2 and a molecular weight of 557.45 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride
PubChem CID138398761
Molecular FormulaC26H32Cl2F6N2
Molecular Weight557.45 g/mol
Exact Mass556.18
IUPAC Name1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccccc1CNCC12CCC(CNCc3ccccc3C(F)(F)F)(CC1)CC2
InChIInChI=1S/C26H30F6N2.2ClH/c27-25(28,29)21-7-3-1-5-19(21)15-33-17-23-9-12-24(13-10-23,14-11-23)18-34-16-20-6-2-4-8-22(20)26(30,31)32;;/h1-8,33-34H,9-18H2;2*1H
InChIKeyUJFIOYBFWBTUIG-UHFFFAOYSA-N
XLogP7.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.45
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride with MolForge

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Related Compounds

N-[(4-methyloxan-4-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 103743564
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 103802421
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
N-[(4-piperidin-1-yloxan-4-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 119129214
1,1,1-trifluoro-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 2783073
1-(thiiran-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 162544005
1-(4-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine;hydrochloride
CID 17332531
N-[(2,6-difluorophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 62049514
1-(4-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 834369
(E)-3-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-en-1-amine
CID 107899908
2,2-difluoro-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 104857703
1-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 81169624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride (CID 138398761) is 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride is Cl.Cl.FC(F)(F)c1ccccc1CNCC12CCC(CNCc3ccccc3C(F)(F)F)(CC1)CC2.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride?
The InChIKey is UJFIOYBFWBTUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2.2ClH/c27-25(28,29)21-7-3-1-5-19(21)15-33-17-23-9-12-24(13-10-23,14-11-23)18-34-16-20-6-2-4-8-22(20)26(30,31)32;;/h1-8,33-34H,9-18H2;2*1H.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride?
1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride has a molecular weight of 557.45 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]-N-[[4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine;dihydrochloride is sourced from PubChem (CID 138398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).