1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C10H13F3N2 — CID 141205662

IUPAC1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1CC2CCC(CC(F)(F)F)(C1)N2
InChIInChI=1S/C10H13F3N2/c11-10(12,13)6-9-2-1-8(15-9)3-7(4-9)5-14/h7-8,15H,1-4,6H2
InChIKeyPMQRKTHEBYKECS-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.36
Rot. Bonds1

About 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 141205662) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID141205662
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1CC2CCC(CC(F)(F)F)(C1)N2
InChIInChI=1S/C10H13F3N2/c11-10(12,13)6-9-2-1-8(15-9)3-7(4-9)5-14/h7-8,15H,1-4,6H2
InChIKeyPMQRKTHEBYKECS-UHFFFAOYSA-N
XLogP2.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 141205662) is 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1CC2CCC(CC(F)(F)F)(C1)N2.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is PMQRKTHEBYKECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2/c11-10(12,13)6-9-2-1-8(15-9)3-7(4-9)5-14/h7-8,15H,1-4,6H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 218.22 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 141205662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).