9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C31H28F3NO3 — CID 171965228

IUPAC9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(OCC(F)(F)F)cc3)CC1CCC2
InChIInChI=1S/C31H28F3NO3/c32-31(33,34)19-38-24-14-12-20(13-15-24)21-16-22-6-5-7-23(17-21)35(22)30(36)37-18-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-16,22-23,29H,5-7,17-19H2
InChIKeyWGLGRSNCQXLJIK-UHFFFAOYSA-N
MW519.56 g/mol
LogP7.59
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171965228) has the molecular formula C31H28F3NO3 and a molecular weight of 519.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171965228
Molecular FormulaC31H28F3NO3
Molecular Weight519.56 g/mol
Exact Mass519.20
IUPAC Name9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(OCC(F)(F)F)cc3)CC1CCC2
InChIInChI=1S/C31H28F3NO3/c32-31(33,34)19-38-24-14-12-20(13-15-24)21-16-22-6-5-7-23(17-21)35(22)30(36)37-18-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-16,22-23,29H,5-7,17-19H2
InChIKeyWGLGRSNCQXLJIK-UHFFFAOYSA-N
XLogP7.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 3-(4-phenylmethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965179
9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965474
9H-fluoren-9-ylmethyl 3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965727
9H-fluoren-9-ylmethyl 3-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966915
9H-fluoren-9-ylmethyl 3-[3-fluoro-2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965472
9H-fluoren-9-ylmethyl 3-(3,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966442
9H-fluoren-9-ylmethyl 3-(6-methoxynaphthalen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965314
9H-fluoren-9-ylmethyl 3-[6-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966189
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-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966040
9H-fluoren-9-ylmethyl 3-(2,6-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966441
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966247

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171965228) is 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(OCC(F)(F)F)cc3)CC1CCC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is WGLGRSNCQXLJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO3/c32-31(33,34)19-38-24-14-12-20(13-15-24)21-16-22-6-5-7-23(17-21)35(22)30(36)37-18-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-16,22-23,29H,5-7,17-19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171965228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).