1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine

C14H20F3N3O2 — CID 169255797

IUPAC1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)ncn1.OCC12CCCN1CCC2
InChIInChI=1S/C8H15NO.C6H5F3N2O/c10-7-8-3-1-5-9(8)6-2-4-8;1-12-5-2-4(6(7,8)9)10-3-11-5/h10H,1-7H2;2-3H,1H3
InChIKeyLLYUXJJFAVGHDH-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.11
Rot. Bonds2

About 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine

1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine (PubChem CID 169255797) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine
PubChem CID169255797
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine
SMILESCOc1cc(C(F)(F)F)ncn1.OCC12CCCN1CCC2
InChIInChI=1S/C8H15NO.C6H5F3N2O/c10-7-8-3-1-5-9(8)6-2-4-8;1-12-5-2-4(6(7,8)9)10-3-11-5/h10H,1-7H2;2-3H,1H3
InChIKeyLLYUXJJFAVGHDH-UHFFFAOYSA-N
XLogP2.11
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine (CID 169255797) is 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine is COc1cc(C(F)(F)F)ncn1.OCC12CCCN1CCC2.
What is the InChIKey of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine?
The InChIKey is LLYUXJJFAVGHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C6H5F3N2O/c10-7-8-3-1-5-9(8)6-2-4-8;1-12-5-2-4(6(7,8)9)10-3-11-5/h10H,1-7H2;2-3H,1H3.
What are the key properties of 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine?
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine has a molecular weight of 319.33 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;4-methoxy-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 169255797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).