2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate

C13H14F3NO3 — CID 141060040

IUPAC2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate
SMILESCC1(O)CCc2ccccc2N1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-12(19)7-6-9-4-2-3-5-10(9)17(12)11(18)20-8-13(14,15)16/h2-5,19H,6-8H2,1H3
InChIKeyDIMFQJSLMVYKNQ-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.85
Rot. Bonds1

About 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate

2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate (PubChem CID 141060040) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate
PubChem CID141060040
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate
SMILESCC1(O)CCc2ccccc2N1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-12(19)7-6-9-4-2-3-5-10(9)17(12)11(18)20-8-13(14,15)16/h2-5,19H,6-8H2,1H3
InChIKeyDIMFQJSLMVYKNQ-UHFFFAOYSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate
CID 43217740
ethyl 2-bromo-2-ethyl-3,4-dihydroquinoline-1-carboxylate
CID 141123912
2,2,2-trifluoroethyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 65173274
2,2,2-trifluoroethyl 3,3-dimethylpyrrolidine-1-carboxylate
CID 79039797
2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80571667
2,2,2-trifluoroethyl 4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 65173549
1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindole-5-carboxylic acid
CID 61170398
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride
CID 4641379
2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8593706
2,2,2-trifluoroethyl N-(2,3-dihydro-1H-inden-1-yl)-N-methylcarbamate
CID 61067994
1-O-tert-butyl 2-O-(2-oxoethyl) 2-methyl-3H-indole-1,2-dicarboxylate
CID 175207845
ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
CID 57381971

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate (CID 141060040) is 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate is CC1(O)CCc2ccccc2N1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is DIMFQJSLMVYKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(19)7-6-9-4-2-3-5-10(9)17(12)11(18)20-8-13(14,15)16/h2-5,19H,6-8H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate?
2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 141060040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).