ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate

C13H12F3NO2 — CID 139911320

IUPACethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2NC1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)9-7-8-5-3-4-6-10(8)17-11(9)13(14,15)16/h3-7,11,17H,2H2,1H3
InChIKeyIVNKFHDUOLSVIR-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.99
Rot. Bonds2

About ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate

ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate (PubChem CID 139911320) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate
PubChem CID139911320
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Nameethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2NC1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-2-19-12(18)9-7-8-5-3-4-6-10(8)17-11(9)13(14,15)16/h3-7,11,17H,2H2,1H3
InChIKeyIVNKFHDUOLSVIR-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 589276
(3E)-3-[1-[2-(trifluoromethyl)anilino]ethylidene]oxolan-2-one
CID 16195102
Ethyl 4-(hexylamino)-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 658207
Ethyl 2-oxo-4-(pentylamino)-1,2-dihydroquinoline-3-carboxylate
CID 658249
Ethyl 4-(butylamino)-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 652591
Diethyl 2-[[2-(trifluoromethyl)anilino]methylidene]propanedioate
CID 3107365
Methyl 2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 277384
3-Quinolinecarboxylic acid, 1,2-dihydro-4-(isopropylamino)-1-methyl-2-oxo-, ethyl ester
CID 3058683
methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate
CID 134147936
butyl (E)-3-(2-acetamido-5-fluorophenyl)prop-2-enoate
CID 101539794
methyl 2-(4,4-difluoro-2,3-dihydro-1H-1-benzazepin-5-ylidene)acetate
CID 53886868
ethyl (3R)-3-anilino-4,4,4-trifluorobutanoate
CID 101375256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate (CID 139911320) is ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate is CCOC(=O)C1=Cc2ccccc2NC1C(F)(F)F.
What is the InChIKey of ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate?
The InChIKey is IVNKFHDUOLSVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-19-12(18)9-7-8-5-3-4-6-10(8)17-11(9)13(14,15)16/h3-7,11,17H,2H2,1H3.
What are the key properties of ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate?
ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate has a molecular weight of 271.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethyl)-1,2-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 139911320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).