N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide

C9H13F3N2O — CID 58102341

IUPACN-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide
SMILESO=C(NCC1NC2CCC1C2)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)13-4-7-5-1-2-6(3-5)14-7/h5-7,14H,1-4H2,(H,13,15)
InChIKeyYJTHJKSFQWKNMF-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.81
Rot. Bonds2

About N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide

N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide (PubChem CID 58102341) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide
PubChem CID58102341
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC NameN-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide
SMILESO=C(NCC1NC2CCC1C2)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)13-4-7-5-1-2-6(3-5)14-7/h5-7,14H,1-4H2,(H,13,15)
InChIKeyYJTHJKSFQWKNMF-UHFFFAOYSA-N
XLogP0.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide (CID 58102341) is N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide is O=C(NCC1NC2CCC1C2)C(F)(F)F.
What is the InChIKey of N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide?
The InChIKey is YJTHJKSFQWKNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(15)13-4-7-5-1-2-6(3-5)14-7/h5-7,14H,1-4H2,(H,13,15).
What are the key properties of N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide?
N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide has a molecular weight of 222.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azabicyclo[2.2.1]heptan-3-ylmethyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58102341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).