(1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane

C22H24F3NO — CID 10762016

IUPAC(1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H24F3NO/c1-26-18-10-11-19(26)14-20(13-18)27-21(15-6-3-2-4-7-15)16-8-5-9-17(12-16)22(23,24)25/h2-9,12,18-21H,10-11,13-14H2,1H3/t18-,19+,20?,21?
InChIKeyWZMSAZDHYHGFTN-WHSGIHJSSA-N
MW375.43 g/mol
LogP5.44
Rot. Bonds4

About (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane

(1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 10762016) has the molecular formula C22H24F3NO and a molecular weight of 375.43 g/mol. Its IUPAC name is (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
PubChem CID10762016
Molecular FormulaC22H24F3NO
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H24F3NO/c1-26-18-10-11-19(26)14-20(13-18)27-21(15-6-3-2-4-7-15)16-8-5-9-17(12-16)22(23,24)25/h2-9,12,18-21H,10-11,13-14H2,1H3/t18-,19+,20?,21?
InChIKeyWZMSAZDHYHGFTN-WHSGIHJSSA-N
XLogP5.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane (CID 10762016) is (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is WZMSAZDHYHGFTN-WHSGIHJSSA-N. The full InChI is InChI=1S/C22H24F3NO/c1-26-18-10-11-19(26)14-20(13-18)27-21(15-6-3-2-4-7-15)16-8-5-9-17(12-16)22(23,24)25/h2-9,12,18-21H,10-11,13-14H2,1H3/t18-,19+,20?,21?.
What are the key properties of (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 375.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10762016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).