(1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane

C13H14ClF3N2O — CID 118120772

IUPAC(1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(OC2C[C@H]3CC[C@@H](C2)N3)ncc1Cl
InChIInChI=1S/C13H14ClF3N2O/c14-11-6-18-12(5-10(11)13(15,16)17)20-9-3-7-1-2-8(4-9)19-7/h5-9,19H,1-4H2/t7-,8+,9?
InChIKeyCVUKKACTHGGNNM-JVHMLUBASA-N
MW306.72 g/mol
LogP3.42
Rot. Bonds2

About (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane (PubChem CID 118120772) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
PubChem CID118120772
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name(1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(OC2C[C@H]3CC[C@@H](C2)N3)ncc1Cl
InChIInChI=1S/C13H14ClF3N2O/c14-11-6-18-12(5-10(11)13(15,16)17)20-9-3-7-1-2-8(4-9)19-7/h5-9,19H,1-4H2/t7-,8+,9?
InChIKeyCVUKKACTHGGNNM-JVHMLUBASA-N
XLogP3.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane (CID 118120772) is (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane is FC(F)(F)c1cc(OC2C[C@H]3CC[C@@H](C2)N3)ncc1Cl.
What is the InChIKey of (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is CVUKKACTHGGNNM-JVHMLUBASA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c14-11-6-18-12(5-10(11)13(15,16)17)20-9-3-7-1-2-8(4-9)19-7/h5-9,19H,1-4H2/t7-,8+,9?.
What are the key properties of (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 306.72 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 118120772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).