[(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate

C15H18BrF2NO2 — CID 68884676

IUPAC[(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(Br)c2F)NC1(C)C
InChIInChI=1S/C15H18BrF2NO2/c1-5-10(20)21-14-7(2)11-9(19-15(14,3)4)6-8(17)12(16)13(11)18/h6-7,14,19H,5H2,1-4H3/t7-,14+/m0/s1
InChIKeyXFLTYOLRYAEMHG-JKYUHCHBSA-N
MW362.21 g/mol
LogP4.36
Rot. Bonds2

About [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate

[(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate (PubChem CID 68884676) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate.

Molecular Properties

Compound Name[(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate
PubChem CID68884676
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Name[(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(Br)c2F)NC1(C)C
InChIInChI=1S/C15H18BrF2NO2/c1-5-10(20)21-14-7(2)11-9(19-15(14,3)4)6-8(17)12(16)13(11)18/h6-7,14,19H,5H2,1-4H3/t7-,14+/m0/s1
InChIKeyXFLTYOLRYAEMHG-JKYUHCHBSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate?
The IUPAC name of [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate (CID 68884676) is [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate.
What is the SMILES notation for [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate?
The canonical SMILES for [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate is CCC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(Br)c2F)NC1(C)C.
What is the InChIKey of [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate?
The InChIKey is XFLTYOLRYAEMHG-JKYUHCHBSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-5-10(20)21-14-7(2)11-9(19-15(14,3)4)6-8(17)12(16)13(11)18/h6-7,14,19H,5H2,1-4H3/t7-,14+/m0/s1.
What are the key properties of [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate?
[(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate has a molecular weight of 362.21 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] propanoate is sourced from PubChem (CID 68884676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).