methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate

C13H14F3NO3 — CID 2999213

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
SMILESCOC(=O)C(O)(c1ccc2c(c1)CCCN2)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-20-11(18)12(19,13(14,15)16)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7,17,19H,2-3,6H2,1H3
InChIKeySQWWPLSNPMCMQP-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.97
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate (PubChem CID 2999213) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
PubChem CID2999213
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
SMILESCOC(=O)C(O)(c1ccc2c(c1)CCCN2)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-20-11(18)12(19,13(14,15)16)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7,17,19H,2-3,6H2,1H3
InChIKeySQWWPLSNPMCMQP-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
N-methyl-2-(1,2,3,4-tetrahydroquinolin-6-yl)propan-2-amine
CID 116998112
2-methyl-2-[4-(1,2,3,4-tetrahydroquinolin-6-yl)phenyl]propanoic acid
CID 39226300
1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
methyl (2R)-2-(2,3-dihydro-1H-indol-7-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 7304772
5-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-indole
CID 84699877
ethane;6-methyl-1,2,3,4-tetrahydroquinoline
CID 144598135
methyl 2-(1,2,3,4-tetrahydroquinolin-6-ylsulfamoyl)acetate
CID 55173042
6-methyl-1,2,3,4-tetrahydroquinoline;molecular iodine
CID 159662716
6-[(4-tert-butylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 63967612
methylphosphane;1,2,3,4-tetrahydroquinolin-6-ol
CID 143733267
2-(2-methoxyethylamino)-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanone
CID 82257753

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate (CID 2999213) is methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate is COC(=O)C(O)(c1ccc2c(c1)CCCN2)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate?
The InChIKey is SQWWPLSNPMCMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-20-11(18)12(19,13(14,15)16)9-4-5-10-8(7-9)3-2-6-17-10/h4-5,7,17,19H,2-3,6H2,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate has a molecular weight of 289.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate is sourced from PubChem (CID 2999213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).