(1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane

C11H21FN2 — CID 176615773

IUPAC(1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2C[C@H]1CN2CCF
InChIInChI=1S/C11H21FN2/c1-11(2,3)14-8-9-6-10(14)7-13(9)5-4-12/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyGFXIVSWTBACHIM-UWVGGRQHSA-N
MW200.30 g/mol
LogP1.51
Rot. Bonds2

About (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 176615773) has the molecular formula C11H21FN2 and a molecular weight of 200.30 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID176615773
Molecular FormulaC11H21FN2
Molecular Weight200.30 g/mol
Exact Mass200.17
IUPAC Name(1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2C[C@H]1CN2CCF
InChIInChI=1S/C11H21FN2/c1-11(2,3)14-8-9-6-10(14)7-13(9)5-4-12/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyGFXIVSWTBACHIM-UWVGGRQHSA-N
XLogP1.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 176615773) is (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1C[C@@H]2C[C@H]1CN2CCF.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is GFXIVSWTBACHIM-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H21FN2/c1-11(2,3)14-8-9-6-10(14)7-13(9)5-4-12/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 200.30 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-(2-fluoroethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 176615773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).