8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane

C24H24F7NO2 — CID 87368781

IUPAC8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESCCCOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H24F7NO2/c1-2-9-33-22-10-14(23(26,27)28)3-8-21(22)34-18-11-15-4-5-16(12-18)32(15)17-6-7-19(20(25)13-17)24(29,30)31/h3,6-8,10,13,15-16,18H,2,4-5,9,11-12H2,1H3
InChIKeyIOQHKGATTVAOQN-UHFFFAOYSA-N
MW491.45 g/mol
LogP7.23
Rot. Bonds6

About 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane

8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 87368781) has the molecular formula C24H24F7NO2 and a molecular weight of 491.45 g/mol. Its IUPAC name is 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
PubChem CID87368781
Molecular FormulaC24H24F7NO2
Molecular Weight491.45 g/mol
Exact Mass491.17
IUPAC Name8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESCCCOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C24H24F7NO2/c1-2-9-33-22-10-14(23(26,27)28)3-8-21(22)34-18-11-15-4-5-16(12-18)32(15)17-6-7-19(20(25)13-17)24(29,30)31/h3,6-8,10,13,15-16,18H,2,4-5,9,11-12H2,1H3
InChIKeyIOQHKGATTVAOQN-UHFFFAOYSA-N
XLogP7.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane (CID 87368781) is 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane is CCCOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is IOQHKGATTVAOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F7NO2/c1-2-9-33-22-10-14(23(26,27)28)3-8-21(22)34-18-11-15-4-5-16(12-18)32(15)17-6-7-19(20(25)13-17)24(29,30)31/h3,6-8,10,13,15-16,18H,2,4-5,9,11-12H2,1H3.
What are the key properties of 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane?
8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 491.45 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 87368781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).