(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid

C11H19F3N2O2 — CID 129012699

IUPAC(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2.C2HF3O2/c1-7(2)5-11-6-8-3-9(11)4-10-8;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;(H,6,7)/t8-,9-;/m0./s1
InChIKeyLUMMOOJEVBIKDV-OZZZDHQUSA-N
MW268.28 g/mol
LogP1.32
Rot. Bonds2

About (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid

(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid (PubChem CID 129012699) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
PubChem CID129012699
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2.C2HF3O2/c1-7(2)5-11-6-8-3-9(11)4-10-8;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;(H,6,7)/t8-,9-;/m0./s1
InChIKeyLUMMOOJEVBIKDV-OZZZDHQUSA-N
XLogP1.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid (CID 129012699) is (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid is CC(C)CN1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is LUMMOOJEVBIKDV-OZZZDHQUSA-N. The full InChI is InChI=1S/C9H18N2.C2HF3O2/c1-7(2)5-11-6-8-3-9(11)4-10-8;3-2(4,5)1(6)7/h7-10H,3-6H2,1-2H3;(H,6,7)/t8-,9-;/m0./s1.
What are the key properties of (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid?
(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 268.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129012699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).