methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate

C14H12F3NO2 — CID 82249527

IUPACmethyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate
SMILESCOC(=O)CCc1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C14H12F3NO2/c1-20-13(19)7-5-11-4-2-9-8-10(14(15,16)17)3-6-12(9)18-11/h2-4,6,8H,5,7H2,1H3
InChIKeyAJTZMTBNESAZMY-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.36
Rot. Bonds3

About methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate

methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate (PubChem CID 82249527) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate
PubChem CID82249527
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Namemethyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate
SMILESCOC(=O)CCc1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C14H12F3NO2/c1-20-13(19)7-5-11-4-2-9-8-10(14(15,16)17)3-6-12(9)18-11/h2-4,6,8H,5,7H2,1H3
InChIKeyAJTZMTBNESAZMY-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(6,7-difluoroquinolin-2-yl)propanoate
CID 82244958
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
2-[6-(trifluoromethyl)quinolin-2-yl]acetamide
CID 110490458
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
methyl 2-[4-methyl-7-(trifluoromethyl)quinolin-2-yl]acetate
CID 82575136
methyl (4S)-4-acetamido-4-(6-tert-butylquinolin-2-yl)butanoate
CID 146167359
3-(6-fluoroquinolin-2-yl)-N-methylpropanamide
CID 110465204
methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate
CID 167062787
methyl 4-[N-methyl-4-(trifluoromethyl)anilino]butanoate
CID 62650602
methyl 3-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfamoyl]propanoate
CID 81198714
methyl 3-(4,6-dimethylquinolin-2-yl)propanoate
CID 82578143
N-(2-quinolin-2-ylethyl)-3-(trifluoromethyl)benzamide
CID 172890631

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate?
The IUPAC name of methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate (CID 82249527) is methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate?
The canonical SMILES for methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate is COC(=O)CCc1ccc2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate?
The InChIKey is AJTZMTBNESAZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-20-13(19)7-5-11-4-2-9-8-10(14(15,16)17)3-6-12(9)18-11/h2-4,6,8H,5,7H2,1H3.
What are the key properties of methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate?
methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate has a molecular weight of 283.25 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate is sourced from PubChem (CID 82249527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).