6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane

C11H19F3N2 — CID 169176855

IUPAC6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCN1C2CC1CN(C(C)C(F)(F)F)C2
InChIInChI=1S/C11H19F3N2/c1-3-4-16-9-5-10(16)7-15(6-9)8(2)11(12,13)14/h8-10H,3-7H2,1-2H3
InChIKeyOYLPAFBGZIAHFX-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.11
Rot. Bonds3

About 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane

6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 169176855) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID169176855
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCN1C2CC1CN(C(C)C(F)(F)F)C2
InChIInChI=1S/C11H19F3N2/c1-3-4-16-9-5-10(16)7-15(6-9)8(2)11(12,13)14/h8-10H,3-7H2,1-2H3
InChIKeyOYLPAFBGZIAHFX-UHFFFAOYSA-N
XLogP2.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 169176855) is 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane is CCCN1C2CC1CN(C(C)C(F)(F)F)C2.
What is the InChIKey of 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is OYLPAFBGZIAHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-3-4-16-9-5-10(16)7-15(6-9)8(2)11(12,13)14/h8-10H,3-7H2,1-2H3.
What are the key properties of 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane?
6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 236.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-3-(1,1,1-trifluoropropan-2-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 169176855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).