(1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C11H12F3N3O — CID 150783173

IUPAC(1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)Cc1nccc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)4-9-15-2-1-10(16-9)17-5-8-3-7(17)6-18-8/h1-2,7-8H,3-6H2/t7-,8-/m0/s1
InChIKeyKCHRJSRZLBJQOX-YUMQZZPRSA-N
MW259.23 g/mol
LogP1.56
Rot. Bonds2

About (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 150783173) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID150783173
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name(1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)Cc1nccc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)4-9-15-2-1-10(16-9)17-5-8-3-7(17)6-18-8/h1-2,7-8H,3-6H2/t7-,8-/m0/s1
InChIKeyKCHRJSRZLBJQOX-YUMQZZPRSA-N
XLogP1.56
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Tert-butyl-4-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrimidine
CID 71845929
2-[3-(2-Piperidin-1-ylethoxy)pyrrolidin-1-yl]pyrimidine
CID 75432350
4-[4-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]morpholine
CID 128989348
(2S)-4-(2-ethylpyrimidin-4-yl)-2-(2-fluoroethyl)morpholine
CID 164630471
(1S,4S)-5-(6-chloro-2-(2,2,2-trifluoroethyl)pyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 117688550
4-(4-Pyrrolidin-1-ylpyrimidin-2-yl)-2-(trifluoromethyl)morpholine
CID 132240327
(1S,4S)-5-[2-(2,2-difluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 141429238
N,N-dimethyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 56869821
(2-{4-[2-(Trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl}ethyl)amine
CID 72890964
N,N-dimethyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 95550032
N,N-dimethyl-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 95550033
2-[(2R)-4-[2-(trifluoromethyl)pyrimidin-4-yl]morpholin-2-yl]ethanamine
CID 97133101

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 150783173) is (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is FC(F)(F)Cc1nccc(N2C[C@@H]3C[C@H]2CO3)n1.
What is the InChIKey of (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is KCHRJSRZLBJQOX-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H12F3N3O/c12-11(13,14)4-9-15-2-1-10(16-9)17-5-8-3-7(17)6-18-8/h1-2,7-8H,3-6H2/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 259.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[2-(2,2,2-trifluoroethyl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 150783173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).