2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate

C16H12F3NO2 — CID 140524901

IUPAC2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate
SMILESO=C(OCC(F)(F)F)C1=CC=C2c3ccccc3C=CN2C1
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)10-22-15(21)12-5-6-14-13-4-2-1-3-11(13)7-8-20(14)9-12/h1-8H,9-10H2
InChIKeyWWPRTXGRBMPTMP-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.36
Rot. Bonds2

About 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate

2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate (PubChem CID 140524901) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate
PubChem CID140524901
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate
SMILESO=C(OCC(F)(F)F)C1=CC=C2c3ccccc3C=CN2C1
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)10-22-15(21)12-5-6-14-13-4-2-1-3-11(13)7-8-20(14)9-12/h1-8H,9-10H2
InChIKeyWWPRTXGRBMPTMP-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 132606589
copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 134845931
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
Ethyl 1-benzyl-5,5-difluoro-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 72698361
ethyl 1-benzyl-4-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691397
ethyl 1-benzyl-4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691403
ethyl 1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691463
ethyl 1-benzyl-4-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691468
ethyl 1-benzyl-4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691506
ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691520
ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691523
(2,2,2-Trifluoroacetyl) 1,2,5,6-tetrahydrobenzo[h]quinoline-3-carboxylate
CID 118947478

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate (CID 140524901) is 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate is O=C(OCC(F)(F)F)C1=CC=C2c3ccccc3C=CN2C1.
What is the InChIKey of 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate?
The InChIKey is WWPRTXGRBMPTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c17-16(18,19)10-22-15(21)12-5-6-14-13-4-2-1-3-11(13)7-8-20(14)9-12/h1-8H,9-10H2.
What are the key properties of 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate?
2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate has a molecular weight of 307.27 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4H-benzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 140524901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).