(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol

C12H22F3N3O — CID 137444319

IUPAC(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol
SMILESCC(C)N1CC2CCC(C1)N2C(O)NCC(F)(F)F
InChIInChI=1S/C12H22F3N3O/c1-8(2)17-5-9-3-4-10(6-17)18(9)11(19)16-7-12(13,14)15/h8-11,16,19H,3-7H2,1-2H3
InChIKeyXLTLWRGPADETRB-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.97
Rot. Bonds4

About (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol

(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol (PubChem CID 137444319) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol.

Molecular Properties

Compound Name(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol
PubChem CID137444319
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol
SMILESCC(C)N1CC2CCC(C1)N2C(O)NCC(F)(F)F
InChIInChI=1S/C12H22F3N3O/c1-8(2)17-5-9-3-4-10(6-17)18(9)11(19)16-7-12(13,14)15/h8-11,16,19H,3-7H2,1-2H3
InChIKeyXLTLWRGPADETRB-UHFFFAOYSA-N
XLogP0.97
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol?
The IUPAC name of (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol (CID 137444319) is (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol.
What is the SMILES notation for (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol?
The canonical SMILES for (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol is CC(C)N1CC2CCC(C1)N2C(O)NCC(F)(F)F.
What is the InChIKey of (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol?
The InChIKey is XLTLWRGPADETRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-8(2)17-5-9-3-4-10(6-17)18(9)11(19)16-7-12(13,14)15/h8-11,16,19H,3-7H2,1-2H3.
What are the key properties of (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol?
(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol has a molecular weight of 281.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-(2,2,2-trifluoroethylamino)methanol is sourced from PubChem (CID 137444319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).