methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate

C12H11F3N2O2 — CID 150331889

IUPACmethyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3nccc(C(F)(F)F)n3)(C1)C2
InChIInChI=1S/C12H11F3N2O2/c1-19-9(18)11-4-10(5-11,6-11)8-16-3-2-7(17-8)12(13,14)15/h2-3H,4-6H2,1H3
InChIKeyGPVPTAUJOIPXMC-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.09
Rot. Bonds2

About methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 150331889) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID150331889
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Namemethyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(c3nccc(C(F)(F)F)n3)(C1)C2
InChIInChI=1S/C12H11F3N2O2/c1-19-9(18)11-4-10(5-11,6-11)8-16-3-2-7(17-8)12(13,14)15/h2-3H,4-6H2,1H3
InChIKeyGPVPTAUJOIPXMC-UHFFFAOYSA-N
XLogP2.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 150331889) is methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(c3nccc(C(F)(F)F)n3)(C1)C2.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is GPVPTAUJOIPXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-19-9(18)11-4-10(5-11,6-11)8-16-3-2-7(17-8)12(13,14)15/h2-3H,4-6H2,1H3.
What are the key properties of methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 272.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)pyrimidin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 150331889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).