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

C30H25F4NO2 — CID 171965474

IUPAC9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(F)c(C(F)(F)F)c3)CC1CCC2
InChIInChI=1S/C30H25F4NO2/c31-28-13-12-18(16-27(28)30(32,33)34)19-14-20-6-5-7-21(15-19)35(20)29(36)37-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-14,16,20-21,26H,5-7,15,17H2
InChIKeyDUTCBRUFQKBQNG-UHFFFAOYSA-N
MW507.53 g/mol
LogP7.80
Rot. Bonds3

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

9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171965474) has the molecular formula C30H25F4NO2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171965474
Molecular FormulaC30H25F4NO2
Molecular Weight507.53 g/mol
Exact Mass507.18
IUPAC Name9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(F)c(C(F)(F)F)c3)CC1CCC2
InChIInChI=1S/C30H25F4NO2/c31-28-13-12-18(16-27(28)30(32,33)34)19-14-20-6-5-7-21(15-19)35(20)29(36)37-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-14,16,20-21,26H,5-7,15,17H2
InChIKeyDUTCBRUFQKBQNG-UHFFFAOYSA-N
XLogP7.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-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-[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-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965727
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-[4-(2,2,2-trifluoroethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965228
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-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966785
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-(6-fluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966915
9H-fluoren-9-ylmethyl 3-(3-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966423
9H-fluoren-9-ylmethyl 3-(6-methoxynaphthalen-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965314

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171965474) is 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc(F)c(C(F)(F)F)c3)CC1CCC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is DUTCBRUFQKBQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4NO2/c31-28-13-12-18(16-27(28)30(32,33)34)19-14-20-6-5-7-21(15-19)35(20)29(36)37-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-4,8-14,16,20-21,26H,5-7,15,17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 7.80, 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-[4-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171965474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).