trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

C18H16F3NO2 — CID 154030687

IUPACtrifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESO=C(OC(F)(F)F)C1=CN2C(=CC1)c1ccccc1CC21CCC1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)24-16(23)13-6-7-15-14-5-2-1-4-12(14)10-17(8-3-9-17)22(15)11-13/h1-2,4-5,7,11H,3,6,8-10H2
InChIKeyUNQDLBNKOMIXME-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.16
Rot. Bonds1

About trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate

trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (PubChem CID 154030687) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
PubChem CID154030687
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Nametrifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
SMILESO=C(OC(F)(F)F)C1=CN2C(=CC1)c1ccccc1CC21CCC1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)24-16(23)13-6-7-15-14-5-2-1-4-12(14)10-17(8-3-9-17)22(15)11-13/h1-2,4-5,7,11H,3,6,8-10H2
InChIKeyUNQDLBNKOMIXME-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate with MolForge

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Related Compounds

fluoro 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415723
ethyl 10-(difluoromethyl)-9-ethynyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415761
ethyl 9-benzyl-10-(difluoromethyl)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415810
ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylate
CID 142415944
ethyl (2E)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 21234939
6,7-dihydro-2H-benzo[a]quinolizine-3-carboxylic acid
CID 118279359
methyl 6,7-dihydro-2H-benzo[a]quinolizine-3-carboxylate
CID 149637998
ethyl 6,7-dihydro-2H-benzo[a]quinolizine-3-carboxylate
CID 158045826

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The IUPAC name of trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate (CID 154030687) is trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate.
What is the SMILES notation for trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The canonical SMILES for trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is O=C(OC(F)(F)F)C1=CN2C(=CC1)c1ccccc1CC21CCC1.
What is the InChIKey of trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
The InChIKey is UNQDLBNKOMIXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)24-16(23)13-6-7-15-14-5-2-1-4-12(14)10-17(8-3-9-17)22(15)11-13/h1-2,4-5,7,11H,3,6,8-10H2.
What are the key properties of trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate?
trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl spiro[2,7-dihydrobenzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate is sourced from PubChem (CID 154030687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).