methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate

C19H18F3NO2 — CID 59274651

IUPACmethyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)Nc2ccccc21
InChIInChI=1S/C19H18F3NO2/c1-25-18(24)11-13-10-17(23-16-5-3-2-4-15(13)16)12-6-8-14(9-7-12)19(20,21)22/h2-9,13,17,23H,10-11H2,1H3/t13-,17+/m1/s1
InChIKeyLIQXWDXSMVMNNK-DYVFJYSZSA-N
MW349.35 g/mol
LogP4.91
Rot. Bonds3

About methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate

methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate (PubChem CID 59274651) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate
PubChem CID59274651
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Namemethyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)Nc2ccccc21
InChIInChI=1S/C19H18F3NO2/c1-25-18(24)11-13-10-17(23-16-5-3-2-4-15(13)16)12-6-8-14(9-7-12)19(20,21)22/h2-9,13,17,23H,10-11H2,1H3/t13-,17+/m1/s1
InChIKeyLIQXWDXSMVMNNK-DYVFJYSZSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate (CID 59274651) is methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)Nc2ccccc21.
What is the InChIKey of methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate?
The InChIKey is LIQXWDXSMVMNNK-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-25-18(24)11-13-10-17(23-16-5-3-2-4-15(13)16)12-6-8-14(9-7-12)19(20,21)22/h2-9,13,17,23H,10-11H2,1H3/t13-,17+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate?
methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate has a molecular weight of 349.35 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinolin-4-yl]acetate is sourced from PubChem (CID 59274651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).