8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane

C14H24F3NO2 — CID 170390481

IUPAC8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)OC[C@H](CN1C2CCC1COC2)C(F)(F)F
InChIInChI=1S/C14H24F3NO2/c1-13(2,3)20-7-10(14(15,16)17)6-18-11-4-5-12(18)9-19-8-11/h10-12H,4-9H2,1-3H3/t10-,11?,12?/m0/s1
InChIKeyYSVHDVGMGHKXLN-UNXYVOJBSA-N
MW295.34 g/mol
LogP2.84
Rot. Bonds4

About 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane

8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 170390481) has the molecular formula C14H24F3NO2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID170390481
Molecular FormulaC14H24F3NO2
Molecular Weight295.34 g/mol
Exact Mass295.18
IUPAC Name8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)OC[C@H](CN1C2CCC1COC2)C(F)(F)F
InChIInChI=1S/C14H24F3NO2/c1-13(2,3)20-7-10(14(15,16)17)6-18-11-4-5-12(18)9-19-8-11/h10-12H,4-9H2,1-3H3/t10-,11?,12?/m0/s1
InChIKeyYSVHDVGMGHKXLN-UNXYVOJBSA-N
XLogP2.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methyl-8-(2,2,2-trifluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 117608592
(6R)-6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 117814009
(6R)-6-methyl-8-(2,2,2-trifluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 117814010
6-Methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 118302712
6,6-Difluoro-8-methyl-3-oxa-8-azabicyclo[3.2.1]octane
CID 132156066
6,7-Difluoro-8-methyl-3-oxa-8-azabicyclo[3.2.1]octane
CID 137453683
(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane
CID 140929478
8-(2-Fluoro-3-methoxypropyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 170082067
3,3,3-Trifluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)propan-1-ol
CID 170082286
8-[(2S)-2-fluoro-3-methoxypropyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170083005
8-(2-Fluoro-2-methyl-3-propan-2-yloxypropyl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 170083155
8-[(2R)-2-fluoro-3-methoxy-2-methylpropyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170083176

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 170390481) is 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane is CC(C)(C)OC[C@H](CN1C2CCC1COC2)C(F)(F)F.
What is the InChIKey of 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is YSVHDVGMGHKXLN-UNXYVOJBSA-N. The full InChI is InChI=1S/C14H24F3NO2/c1-13(2,3)20-7-10(14(15,16)17)6-18-11-4-5-12(18)9-19-8-11/h10-12H,4-9H2,1-3H3/t10-,11?,12?/m0/s1.
What are the key properties of 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane?
8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 295.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxymethyl]propyl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 170390481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).