(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol

C14H16F3NO2 — CID 178143352

IUPAC(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol
SMILESOC1C(O)C2CC1[C@@H](C(F)(F)F)N2Cc1ccccc1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)13-9-6-10(12(20)11(9)19)18(13)7-8-4-2-1-3-5-8/h1-5,9-13,19-20H,6-7H2/t9?,10?,11?,12?,13-/m0/s1
InChIKeyXQUUCVFOHWEXIO-XHFUNPKLSA-N
MW287.28 g/mol
LogP1.54
Rot. Bonds2

About (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol

(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol (PubChem CID 178143352) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol.

Molecular Properties

Compound Name(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol
PubChem CID178143352
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol
SMILESOC1C(O)C2CC1[C@@H](C(F)(F)F)N2Cc1ccccc1
InChIInChI=1S/C14H16F3NO2/c15-14(16,17)13-9-6-10(12(20)11(9)19)18(13)7-8-4-2-1-3-5-8/h1-5,9-13,19-20H,6-7H2/t9?,10?,11?,12?,13-/m0/s1
InChIKeyXQUUCVFOHWEXIO-XHFUNPKLSA-N
XLogP1.54
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol with MolForge

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Related Compounds

{2-Benzyl-2-azabicyclo[2.2.1]heptan-3-yl}methanol
CID 85264098
2-Benzyl-3-(fluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
CID 118940557
[(1S,3S,4S,7S)-2-benzyl-7-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 166525164
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol
CID 75529443
3-(Hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1,2-diol
CID 163022619
[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 10775148
(1S)-1-(2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl)ethanol
CID 100967230
(1S,4R,6S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-ol
CID 10680303
(1R,4S,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 15669537
(1R,4S,6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 15669538
(1R,4R,5S)-2-benzyl-2-azabicyclo[2.2.1]heptan-5-ol
CID 15669539
2-(1-Phenylethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 17867275

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol?
The IUPAC name of (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol (CID 178143352) is (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol.
What is the SMILES notation for (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol?
The canonical SMILES for (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol is OC1C(O)C2CC1[C@@H](C(F)(F)F)N2Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol?
The InChIKey is XQUUCVFOHWEXIO-XHFUNPKLSA-N. The full InChI is InChI=1S/C14H16F3NO2/c15-14(16,17)13-9-6-10(12(20)11(9)19)18(13)7-8-4-2-1-3-5-8/h1-5,9-13,19-20H,6-7H2/t9?,10?,11?,12?,13-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol?
(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol has a molecular weight of 287.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol is sourced from PubChem (CID 178143352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).