(1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C15H15ClF3N3 — CID 10882065

IUPAC(1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C15H15ClF3N3/c16-11-3-10(6-21-7-11)14(8-20)4-12-1-2-13(5-14)22(12)9-15(17,18)19/h3,6-7,12-13H,1-2,4-5,9H2/t12-,13+,14?
InChIKeyLUEAXGDCTBFPAZ-PBWFPOADSA-N
MW329.75 g/mol
LogP3.69
Rot. Bonds2

About (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

(1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 10882065) has the molecular formula C15H15ClF3N3 and a molecular weight of 329.75 g/mol. Its IUPAC name is (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name(1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID10882065
Molecular FormulaC15H15ClF3N3
Molecular Weight329.75 g/mol
Exact Mass329.09
IUPAC Name(1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)C[C@H]2CC[C@@H](C1)N2CC(F)(F)F
InChIInChI=1S/C15H15ClF3N3/c16-11-3-10(6-21-7-11)14(8-20)4-12-1-2-13(5-14)22(12)9-15(17,18)19/h3,6-7,12-13H,1-2,4-5,9H2/t12-,13+,14?
InChIKeyLUEAXGDCTBFPAZ-PBWFPOADSA-N
XLogP3.69
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 10882065) is (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(c2cncc(Cl)c2)C[C@H]2CC[C@@H](C1)N2CC(F)(F)F.
What is the InChIKey of (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is LUEAXGDCTBFPAZ-PBWFPOADSA-N. The full InChI is InChI=1S/C15H15ClF3N3/c16-11-3-10(6-21-7-11)14(8-20)4-12-1-2-13(5-14)22(12)9-15(17,18)19/h3,6-7,12-13H,1-2,4-5,9H2/t12-,13+,14?.
What are the key properties of (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
(1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 329.75 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(5-chloro-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 10882065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).