5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine

C11H15F3N2 — CID 59539524

IUPAC5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine
SMILESC[C@H](c1cnc(C(F)(F)F)nc1)C(C)(C)C
InChIInChI=1S/C11H15F3N2/c1-7(10(2,3)4)8-5-15-9(16-6-8)11(12,13)14/h5-7H,1-4H3/t7-/m1/s1
InChIKeyBJOQOMFOHRPBLR-SSDOTTSWSA-N
MW232.25 g/mol
LogP3.64
Rot. Bonds1

About 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine

5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 59539524) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID59539524
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine
SMILESC[C@H](c1cnc(C(F)(F)F)nc1)C(C)(C)C
InChIInChI=1S/C11H15F3N2/c1-7(10(2,3)4)8-5-15-9(16-6-8)11(12,13)14/h5-7H,1-4H3/t7-/m1/s1
InChIKeyBJOQOMFOHRPBLR-SSDOTTSWSA-N
XLogP3.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine (CID 59539524) is 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine is C[C@H](c1cnc(C(F)(F)F)nc1)C(C)(C)C.
What is the InChIKey of 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is BJOQOMFOHRPBLR-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15F3N2/c1-7(10(2,3)4)8-5-15-9(16-6-8)11(12,13)14/h5-7H,1-4H3/t7-/m1/s1.
What are the key properties of 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine?
5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 232.25 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 59539524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).