(1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane

C24H27F4NO2 — CID 58479348

IUPAC(1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H27F4NO2/c1-3-10-30-23-11-15(2)4-9-22(23)31-19-12-16-5-6-17(13-19)29(16)18-7-8-20(21(25)14-18)24(26,27)28/h4,7-9,11,14,16-17,19H,3,5-6,10,12-13H2,1-2H3/t16-,17+,19?
InChIKeyFXFUBNQEDUYGQZ-JJTKIYQPSA-N
MW437.48 g/mol
LogP6.52
Rot. Bonds6

About (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 58479348) has the molecular formula C24H27F4NO2 and a molecular weight of 437.48 g/mol. Its IUPAC name is (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID58479348
Molecular FormulaC24H27F4NO2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name(1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H27F4NO2/c1-3-10-30-23-11-15(2)4-9-22(23)31-19-12-16-5-6-17(13-19)29(16)18-7-8-20(21(25)14-18)24(26,27)28/h4,7-9,11,14,16-17,19H,3,5-6,10,12-13H2,1-2H3/t16-,17+,19?
InChIKeyFXFUBNQEDUYGQZ-JJTKIYQPSA-N
XLogP6.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane (CID 58479348) is (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane is CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is FXFUBNQEDUYGQZ-JJTKIYQPSA-N. The full InChI is InChI=1S/C24H27F4NO2/c1-3-10-30-23-11-15(2)4-9-22(23)31-19-12-16-5-6-17(13-19)29(16)18-7-8-20(21(25)14-18)24(26,27)28/h4,7-9,11,14,16-17,19H,3,5-6,10,12-13H2,1-2H3/t16-,17+,19?.
What are the key properties of (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 437.48 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58479348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).