3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane

C25H28F3NO2 — CID 75046355

IUPAC3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(OC2C3CCC2CN(Cc2ccccc2)C3)c(OCC2CC2)c1
InChIInChI=1S/C25H28F3NO2/c26-25(27,28)21-10-11-22(23(12-21)30-16-18-6-7-18)31-24-19-8-9-20(24)15-29(14-19)13-17-4-2-1-3-5-17/h1-5,10-12,18-20,24H,6-9,13-16H2
InChIKeyVWJAMYNMBDGTRP-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.78
Rot. Bonds7

About 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane

3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane (PubChem CID 75046355) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
PubChem CID75046355
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(OC2C3CCC2CN(Cc2ccccc2)C3)c(OCC2CC2)c1
InChIInChI=1S/C25H28F3NO2/c26-25(27,28)21-10-11-22(23(12-21)30-16-18-6-7-18)31-24-19-8-9-20(24)15-29(14-19)13-17-4-2-1-3-5-17/h1-5,10-12,18-20,24H,6-9,13-16H2
InChIKeyVWJAMYNMBDGTRP-UHFFFAOYSA-N
XLogP5.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 44542682
bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol
CID 162095858
(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine
CID 67135728
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 53303876
2-(cyclopropylmethoxy)-1-methyl-4-(trifluoromethyl)benzene
CID 71084107
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 70936301
1-benzyl-3-[5-chloro-2-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine
CID 91014421
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane (CID 75046355) is 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane is FC(F)(F)c1ccc(OC2C3CCC2CN(Cc2ccccc2)C3)c(OCC2CC2)c1.
What is the InChIKey of 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane?
The InChIKey is VWJAMYNMBDGTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO2/c26-25(27,28)21-10-11-22(23(12-21)30-16-18-6-7-18)31-24-19-8-9-20(24)15-29(14-19)13-17-4-2-1-3-5-17/h1-5,10-12,18-20,24H,6-9,13-16H2.
What are the key properties of 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane?
3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane has a molecular weight of 431.50 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 75046355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).