3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

C10H17F3N2 — CID 134511781

IUPAC3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCN1CC2CC(C1)N2CC(F)(F)F
InChIInChI=1S/C10H17F3N2/c1-2-3-14-5-8-4-9(6-14)15(8)7-10(11,12)13/h8-9H,2-7H2,1H3
InChIKeyZFIBNDNAQKEQMU-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.72
Rot. Bonds3

About 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane

3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134511781) has the molecular formula C10H17F3N2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134511781
Molecular FormulaC10H17F3N2
Molecular Weight222.25 g/mol
Exact Mass222.13
IUPAC Name3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCCCN1CC2CC(C1)N2CC(F)(F)F
InChIInChI=1S/C10H17F3N2/c1-2-3-14-5-8-4-9(6-14)15(8)7-10(11,12)13/h8-9H,2-7H2,1H3
InChIKeyZFIBNDNAQKEQMU-UHFFFAOYSA-N
XLogP1.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 134511781) is 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is CCCN1CC2CC(C1)N2CC(F)(F)F.
What is the InChIKey of 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is ZFIBNDNAQKEQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2/c1-2-3-14-5-8-4-9(6-14)15(8)7-10(11,12)13/h8-9H,2-7H2,1H3.
What are the key properties of 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 222.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134511781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).