(1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane

C11H19F3N2 — CID 153004181

IUPAC(1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2C[C@H]1CN2CC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-10(2,3)16-6-8-4-9(16)5-15(8)7-11(12,13)14/h8-9H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyUYTCXWOCSYGSSP-GKAPJAKFSA-N
MW236.28 g/mol
LogP2.11
Rot. Bonds1

About (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane

(1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 153004181) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID153004181
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name(1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1CC2C[C@H]1CN2CC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-10(2,3)16-6-8-4-9(16)5-15(8)7-11(12,13)14/h8-9H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyUYTCXWOCSYGSSP-GKAPJAKFSA-N
XLogP2.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 153004181) is (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1CC2C[C@H]1CN2CC(F)(F)F.
What is the InChIKey of (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is UYTCXWOCSYGSSP-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-10(2,3)16-6-8-4-9(16)5-15(8)7-11(12,13)14/h8-9H,4-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 236.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-tert-butyl-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 153004181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).