9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C30H26F3NO2 — CID 171965610

IUPAC9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(C(F)(F)F)cc1C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H26F3NO2/c1-18-10-11-20(30(31,32)33)16-27(18)19-14-21-12-13-22(15-19)34(21)29(35)36-17-28-25-8-4-2-6-23(25)24-7-3-5-9-26(24)28/h2-11,14,16,21-22,28H,12-13,15,17H2,1H3
InChIKeyZQROKKYYFCMDKL-UHFFFAOYSA-N
MW489.54 g/mol
LogP7.58
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965610) has the molecular formula C30H26F3NO2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171965610
Molecular FormulaC30H26F3NO2
Molecular Weight489.54 g/mol
Exact Mass489.19
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCc1ccc(C(F)(F)F)cc1C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H26F3NO2/c1-18-10-11-20(30(31,32)33)16-27(18)19-14-21-12-13-22(15-19)34(21)29(35)36-17-28-25-8-4-2-6-23(25)24-7-3-5-9-26(24)28/h2-11,14,16,21-22,28H,12-13,15,17H2,1H3
InChIKeyZQROKKYYFCMDKL-UHFFFAOYSA-N
XLogP7.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-[4-methyl-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965604
9H-fluoren-9-ylmethyl 3-(2,4,5-trimethylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966076
9H-fluoren-9-ylmethyl 3-(3-fluoro-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966789
9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965425
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966785
9H-fluoren-9-ylmethyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966840
9H-fluoren-9-ylmethyl 3-(4-chloro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966795
9H-fluoren-9-ylmethyl 3-(2-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967084
9H-fluoren-9-ylmethyl 3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965452
9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965424
9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966317
9H-fluoren-9-ylmethyl 3-[3-fluoro-2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965472

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965610) is 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is Cc1ccc(C(F)(F)F)cc1C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is ZQROKKYYFCMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO2/c1-18-10-11-20(30(31,32)33)16-27(18)19-14-21-12-13-22(15-19)34(21)29(35)36-17-28-25-8-4-2-6-23(25)24-7-3-5-9-26(24)28/h2-11,14,16,21-22,28H,12-13,15,17H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).