benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate

C19H19BrFNO2 — CID 132589359

IUPACbenzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CCc2c(F)cc(Br)cc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19BrFNO2/c1-2-15-8-9-16-17(21)10-14(20)11-18(16)22(15)19(23)24-12-13-6-4-3-5-7-13/h3-7,10-11,15H,2,8-9,12H2,1H3
InChIKeyXNUVHSQSTSBJNY-UHFFFAOYSA-N
MW392.27 g/mol
LogP5.46
Rot. Bonds3

About benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589359) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589359
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Namebenzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCC1CCc2c(F)cc(Br)cc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19BrFNO2/c1-2-15-8-9-16-17(21)10-14(20)11-18(16)22(15)19(23)24-12-13-6-4-3-5-7-13/h3-7,10-11,15H,2,8-9,12H2,1H3
InChIKeyXNUVHSQSTSBJNY-UHFFFAOYSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.27
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589509
benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589392
benzyl 6-bromo-2-ethyl-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589380
benzyl 8-bromo-6-chloro-2-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589332
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 6-bromo-7-methoxy-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589238
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302

Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589359) is benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate is CCC1CCc2c(F)cc(Br)cc2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is XNUVHSQSTSBJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO2/c1-2-15-8-9-16-17(21)10-14(20)11-18(16)22(15)19(23)24-12-13-6-4-3-5-7-13/h3-7,10-11,15H,2,8-9,12H2,1H3.
What are the key properties of benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 392.27 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).