ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate

C20H18F3NO2 — CID 16738637

IUPACethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate
SMILESCCOC(=O)C1Nc2ccc(C(F)(F)F)cc2C2c3ccccc3CC12
InChIInChI=1S/C20H18F3NO2/c1-2-26-19(25)18-15-9-11-5-3-4-6-13(11)17(15)14-10-12(20(21,22)23)7-8-16(14)24-18/h3-8,10,15,17-18,24H,2,9H2,1H3
InChIKeyPTCKNXLVCDVUGX-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.37
Rot. Bonds2

About ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate

ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate (PubChem CID 16738637) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate
PubChem CID16738637
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Nameethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate
SMILESCCOC(=O)C1Nc2ccc(C(F)(F)F)cc2C2c3ccccc3CC12
InChIInChI=1S/C20H18F3NO2/c1-2-26-19(25)18-15-9-11-5-3-4-6-13(11)17(15)14-10-12(20(21,22)23)7-8-16(14)24-18/h3-8,10,15,17-18,24H,2,9H2,1H3
InChIKeyPTCKNXLVCDVUGX-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate (CID 16738637) is ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate is CCOC(=O)C1Nc2ccc(C(F)(F)F)cc2C2c3ccccc3CC12.
What is the InChIKey of ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate?
The InChIKey is PTCKNXLVCDVUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-2-26-19(25)18-15-9-11-5-3-4-6-13(11)17(15)14-10-12(20(21,22)23)7-8-16(14)24-18/h3-8,10,15,17-18,24H,2,9H2,1H3.
What are the key properties of ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate?
ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-6-carboxylate is sourced from PubChem (CID 16738637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).