N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide

C10H16F3N3O — CID 155032846

IUPACN-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide
SMILESO=C(NCC(F)(F)F)N1CC2CCNCC1C2
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)6-15-9(17)16-5-7-1-2-14-4-8(16)3-7/h7-8,14H,1-6H2,(H,15,17)
InChIKeyLETLWBHIOBZOMD-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.94
Rot. Bonds1

About N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide

N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide (PubChem CID 155032846) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide
PubChem CID155032846
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC NameN-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide
SMILESO=C(NCC(F)(F)F)N1CC2CCNCC1C2
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)6-15-9(17)16-5-7-1-2-14-4-8(16)3-7/h7-8,14H,1-6H2,(H,15,17)
InChIKeyLETLWBHIOBZOMD-UHFFFAOYSA-N
XLogP0.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide (CID 155032846) is N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide is O=C(NCC(F)(F)F)N1CC2CCNCC1C2.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide?
The InChIKey is LETLWBHIOBZOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c11-10(12,13)6-15-9(17)16-5-7-1-2-14-4-8(16)3-7/h7-8,14H,1-6H2,(H,15,17).
What are the key properties of N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide?
N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide has a molecular weight of 251.25 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[4.2.1]nonane-8-carboxamide is sourced from PubChem (CID 155032846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).