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

C20H20F3NO — CID 53318705

IUPAC(1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIInChI=1S/C20H20F3NO/c21-20(22,23)15-8-14(13-4-2-1-3-5-13)9-18(10-15)25-19-11-16-6-7-17(12-19)24-16/h1-5,8-10,16-17,19,24H,6-7,11-12H2/t16-,17+,19?
InChIKeyNAZAMXVJDAUZNQ-JJTKIYQPSA-N
MW347.38 g/mol
LogP5.03
Rot. Bonds3

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

(1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 53318705) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
PubChem CID53318705
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name(1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1
InChIInChI=1S/C20H20F3NO/c21-20(22,23)15-8-14(13-4-2-1-3-5-13)9-18(10-15)25-19-11-16-6-7-17(12-19)24-16/h1-5,8-10,16-17,19,24H,6-7,11-12H2/t16-,17+,19?
InChIKeyNAZAMXVJDAUZNQ-JJTKIYQPSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane (CID 53318705) is (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane is FC(F)(F)c1cc(OC2C[C@H]3CC[C@@H](C2)N3)cc(-c2ccccc2)c1.
What is the InChIKey of (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is NAZAMXVJDAUZNQ-JJTKIYQPSA-N. The full InChI is InChI=1S/C20H20F3NO/c21-20(22,23)15-8-14(13-4-2-1-3-5-13)9-18(10-15)25-19-11-16-6-7-17(12-19)24-16/h1-5,8-10,16-17,19,24H,6-7,11-12H2/t16-,17+,19?.
What are the key properties of (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 347.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[3-phenyl-5-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 53318705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).