benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C18H16F3NO2 — CID 141123853

IUPACbenzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2CCC1C(F)(F)F
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)16-11-10-14-8-4-5-9-15(14)22(16)17(23)24-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2
InChIKeyWAGPOLCCGUQNTR-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.71
Rot. Bonds2

About benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 141123853) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID141123853
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Namebenzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2CCC1C(F)(F)F
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)16-11-10-14-8-4-5-9-15(14)22(16)17(23)24-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2
InChIKeyWAGPOLCCGUQNTR-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate 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

benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589509
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl 2-tert-butyl-8-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589553
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate
CID 164935328
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13176835
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 141123853) is benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is O=C(OCc1ccccc1)N1c2ccccc2CCC1C(F)(F)F.
What is the InChIKey of benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WAGPOLCCGUQNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)16-11-10-14-8-4-5-9-15(14)22(16)17(23)24-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2.
What are the key properties of benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 141123853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).