(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone

C13H19F3N2O — CID 129269840

IUPAC(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
SMILESCN1CC2CCC(C1)N2C(=O)C1CC(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O/c1-17-6-10-2-3-11(7-17)18(10)12(19)8-4-9(5-8)13(14,15)16/h8-11H,2-7H2,1H3
InChIKeyXUJLQIBOZLHGMN-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.88
Rot. Bonds1

About (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone

(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone (PubChem CID 129269840) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
PubChem CID129269840
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
SMILESCN1CC2CCC(C1)N2C(=O)C1CC(C(F)(F)F)C1
InChIInChI=1S/C13H19F3N2O/c1-17-6-10-2-3-11(7-17)18(10)12(19)8-4-9(5-8)13(14,15)16/h8-11H,2-7H2,1H3
InChIKeyXUJLQIBOZLHGMN-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone?
The IUPAC name of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone (CID 129269840) is (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone.
What is the SMILES notation for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone?
The canonical SMILES for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone is CN1CC2CCC(C1)N2C(=O)C1CC(C(F)(F)F)C1.
What is the InChIKey of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone?
The InChIKey is XUJLQIBOZLHGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-17-6-10-2-3-11(7-17)18(10)12(19)8-4-9(5-8)13(14,15)16/h8-11H,2-7H2,1H3.
What are the key properties of (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone?
(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone has a molecular weight of 276.30 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone is sourced from PubChem (CID 129269840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).