benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C18H14BrF4NO2 — CID 132589509

IUPACbenzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2cc(Br)cc(F)c2CCC1C(F)(F)F
InChIInChI=1S/C18H14BrF4NO2/c19-12-8-14(20)13-6-7-16(18(21,22)23)24(15(13)9-12)17(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,16H,6-7,10H2
InChIKeyIOOGDPRHMDNGFH-UHFFFAOYSA-N
MW432.21 g/mol
LogP5.61
Rot. Bonds2

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

benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 132589509) has the molecular formula C18H14BrF4NO2 and a molecular weight of 432.21 g/mol. Its IUPAC name is benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID132589509
Molecular FormulaC18H14BrF4NO2
Molecular Weight432.21 g/mol
Exact Mass431.01
IUPAC Namebenzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2cc(Br)cc(F)c2CCC1C(F)(F)F
InChIInChI=1S/C18H14BrF4NO2/c19-12-8-14(20)13-6-7-16(18(21,22)23)24(15(13)9-12)17(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,16H,6-7,10H2
InChIKeyIOOGDPRHMDNGFH-UHFFFAOYSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.21
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589359
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041
benzyl 6-bromo-2-ethyl-5,8-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589392
(2R)-6-bromo-1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 154803661
benzyl 7-bromo-6-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590308
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl 6-bromo-2-(2-methylpropyl)-8-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589235
benzyl 7-bromo-2-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590302
benzyl 6-bromo-2-(4-fluorophenyl)-8-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590063
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 6-bromo-2-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590117

Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 132589509) is benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is O=C(OCc1ccccc1)N1c2cc(Br)cc(F)c2CCC1C(F)(F)F.
What is the InChIKey of benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IOOGDPRHMDNGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF4NO2/c19-12-8-14(20)13-6-7-16(18(21,22)23)24(15(13)9-12)17(25)26-10-11-4-2-1-3-5-11/h1-5,8-9,16H,6-7,10H2.
What are the key properties of benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 432.21 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 132589509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).