benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H23F4NO3 — CID 171949624

IUPACbenzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc(F)cc1C(F)(F)F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H23F4NO3/c25-17-9-10-20(21(13-17)24(26,27)28)22(30)16-11-18-7-4-8-19(12-16)29(18)23(31)32-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18-19H,4,7-8,11-12,14H2
InChIKeyQHHDFTSTNAJAQS-UHFFFAOYSA-N
MW449.44 g/mol
LogP6.00
Rot. Bonds4

About benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949624) has the molecular formula C24H23F4NO3 and a molecular weight of 449.44 g/mol. Its IUPAC name is benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171949624
Molecular FormulaC24H23F4NO3
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Namebenzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc(F)cc1C(F)(F)F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H23F4NO3/c25-17-9-10-20(21(13-17)24(26,27)28)22(30)16-11-18-7-4-8-19(12-16)29(18)23(31)32-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18-19H,4,7-8,11-12,14H2
InChIKeyQHHDFTSTNAJAQS-UHFFFAOYSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942510
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-(4-fluoronaphthalene-1-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949024
benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947733
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-[4-(cyanomethyl)-2-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940012
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938078
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949624) is benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccc(F)cc1C(F)(F)F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QHHDFTSTNAJAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO3/c25-17-9-10-20(21(13-17)24(26,27)28)22(30)16-11-18-7-4-8-19(12-16)29(18)23(31)32-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,18-19H,4,7-8,11-12,14H2.
What are the key properties of benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 449.44 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).