1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol

C13H21F3N2O — CID 112541031

IUPAC1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol
SMILESCN1CC2C3CCN(CC3)C2C1C(C)(O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(19,13(14,15)16)11-10-9(7-17(11)2)8-3-5-18(10)6-4-8/h8-11,19H,3-7H2,1-2H3
InChIKeyLSARDWPLMDKNHE-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.32
Rot. Bonds1

About 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol

1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol (PubChem CID 112541031) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol
PubChem CID112541031
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol
SMILESCN1CC2C3CCN(CC3)C2C1C(C)(O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(19,13(14,15)16)11-10-9(7-17(11)2)8-3-5-18(10)6-4-8/h8-11,19H,3-7H2,1-2H3
InChIKeyLSARDWPLMDKNHE-UHFFFAOYSA-N
XLogP1.32
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-[(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)methyl]ethanamine
CID 112541034
methyl 2-amino-3-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propanoate
CID 83985995
2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol
CID 11991877
(1S,5S)-2-methyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane
CID 177157030
1,1,1-trifluoro-2-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
CID 58330634
2-cyclobutyl-1,1,1-trifluoropropan-2-ol
CID 130685158
4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile
CID 112541060
(2S)-1,1,1-trifluoro-2-(1-propan-2-ylpiperidin-4-yl)propan-2-ol
CID 129298767
2-(1-ethylpiperidin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 83982971
1,1,1-trifluoro-2-[4-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 23570050
2-methyl-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane
CID 130735541
ethane;2-(1-methylpyrrolidin-3-yl)propan-2-ol
CID 166075678

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol (CID 112541031) is 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol is CN1CC2C3CCN(CC3)C2C1C(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol?
The InChIKey is LSARDWPLMDKNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-12(19,13(14,15)16)11-10-9(7-17(11)2)8-3-5-18(10)6-4-8/h8-11,19H,3-7H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol?
1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol has a molecular weight of 278.32 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol is sourced from PubChem (CID 112541031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).