8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

C13H14F6N4 — CID 134790071

IUPAC8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C13H14F6N4/c14-12(15,16)7-23-9-1-2-10(23)6-22(5-9)11-20-3-8(4-21-11)13(17,18)19/h3-4,9-10H,1-2,5-7H2
InChIKeyMEHLUQIRWLJNLG-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.71
Rot. Bonds2

About 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134790071) has the molecular formula C13H14F6N4 and a molecular weight of 340.27 g/mol. Its IUPAC name is 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID134790071
Molecular FormulaC13H14F6N4
Molecular Weight340.27 g/mol
Exact Mass340.11
IUPAC Name8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C13H14F6N4/c14-12(15,16)7-23-9-1-2-10(23)6-22(5-9)11-20-3-8(4-21-11)13(17,18)19/h3-4,9-10H,1-2,5-7H2
InChIKeyMEHLUQIRWLJNLG-UHFFFAOYSA-N
XLogP2.71
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 134790071) is 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)CN1C2CCC1CN(c1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is MEHLUQIRWLJNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N4/c14-12(15,16)7-23-9-1-2-10(23)6-22(5-9)11-20-3-8(4-21-11)13(17,18)19/h3-4,9-10H,1-2,5-7H2.
What are the key properties of 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 340.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,2-trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134790071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).