(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one

C13H12ClF3N2O — CID 125116837

IUPAC(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2O/c14-11-3-7(13(15,16)17)6-18-12(11)19-8-1-2-9(19)5-10(20)4-8/h3,6,8-9H,1-2,4-5H2/t8-,9+
InChIKeyAEMSNEYRKJMXAR-DTORHVGOSA-N
MW304.70 g/mol
LogP3.45
Rot. Bonds1

About (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one

(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 125116837) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID125116837
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N2O/c14-11-3-7(13(15,16)17)6-18-12(11)19-8-1-2-9(19)5-10(20)4-8/h3,6,8-9H,1-2,4-5H2/t8-,9+
InChIKeyAEMSNEYRKJMXAR-DTORHVGOSA-N
XLogP3.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770283
8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62740470
(3R)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 68801517
(3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;hydrochloride
CID 71643949
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663830
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715768
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propan-2-ylpyrrolidin-2-one
CID 67953081
(2S,3aS,7aS)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98751332
3-chloro-2-[2-(2-chloroethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 63392201
5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
CID 43348631
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110208974
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane
CID 166485300

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one (CID 125116837) is (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1C[C@H]2CC[C@@H](C1)N2c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is AEMSNEYRKJMXAR-DTORHVGOSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c14-11-3-7(13(15,16)17)6-18-12(11)19-8-1-2-9(19)5-10(20)4-8/h3,6,8-9H,1-2,4-5H2/t8-,9+.
What are the key properties of (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one?
(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 304.70 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 125116837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).