2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine

C9H16F2N2 — CID 178093376

IUPAC2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine
SMILESNC12CCC(CC1)N(CC(F)F)C2
InChIInChI=1S/C9H16F2N2/c10-8(11)5-13-6-9(12)3-1-7(13)2-4-9/h7-8H,1-6,12H2
InChIKeyHXTSVDJRSFGDDB-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.21
Rot. Bonds2

About 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine

2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine (PubChem CID 178093376) has the molecular formula C9H16F2N2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine
PubChem CID178093376
Molecular FormulaC9H16F2N2
Molecular Weight190.24 g/mol
Exact Mass190.13
IUPAC Name2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine
SMILESNC12CCC(CC1)N(CC(F)F)C2
InChIInChI=1S/C9H16F2N2/c10-8(11)5-13-6-9(12)3-1-7(13)2-4-9/h7-8H,1-6,12H2
InChIKeyHXTSVDJRSFGDDB-UHFFFAOYSA-N
XLogP1.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine?
The IUPAC name of 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine (CID 178093376) is 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine?
The canonical SMILES for 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine is NC12CCC(CC1)N(CC(F)F)C2.
What is the InChIKey of 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine?
The InChIKey is HXTSVDJRSFGDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2/c10-8(11)5-13-6-9(12)3-1-7(13)2-4-9/h7-8H,1-6,12H2.
What are the key properties of 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine?
2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine has a molecular weight of 190.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-2-azabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 178093376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).