2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C19H27F3N2 — CID 154227419

IUPAC2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(C)CC1C(NCc2ccccc2C(F)(F)F)C2CCN1CC2
InChIInChI=1S/C19H27F3N2/c1-13(2)11-17-18(14-7-9-24(17)10-8-14)23-12-15-5-3-4-6-16(15)19(20,21)22/h3-6,13-14,17-18,23H,7-12H2,1-2H3
InChIKeyRMBCNGPTCIBZHI-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.30
Rot. Bonds5

About 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 154227419) has the molecular formula C19H27F3N2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID154227419
Molecular FormulaC19H27F3N2
Molecular Weight340.43 g/mol
Exact Mass340.21
IUPAC Name2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCC(C)CC1C(NCc2ccccc2C(F)(F)F)C2CCN1CC2
InChIInChI=1S/C19H27F3N2/c1-13(2)11-17-18(14-7-9-24(17)10-8-14)23-12-15-5-3-4-6-16(15)19(20,21)22/h3-6,13-14,17-18,23H,7-12H2,1-2H3
InChIKeyRMBCNGPTCIBZHI-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 154227419) is 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is CC(C)CC1C(NCc2ccccc2C(F)(F)F)C2CCN1CC2.
What is the InChIKey of 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is RMBCNGPTCIBZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2/c1-13(2)11-17-18(14-7-9-24(17)10-8-14)23-12-15-5-3-4-6-16(15)19(20,21)22/h3-6,13-14,17-18,23H,7-12H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 340.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 154227419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).