(3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline

C18H15BrF3NO2 — CID 172643186

IUPAC(3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline
SMILESFC(F)(F)[C@]1(c2ccc3c(c2)OCCO3)CNc2ccc(Br)cc2C1
InChIInChI=1S/C18H15BrF3NO2/c19-13-2-3-14-11(7-13)9-17(10-23-14,18(20,21)22)12-1-4-15-16(8-12)25-6-5-24-15/h1-4,7-8,23H,5-6,9-10H2/t17-/m0/s1
InChIKeyXQWNTVACBLIWAQ-KRWDZBQOSA-N
MW414.22 g/mol
LogP4.69
Rot. Bonds1

About (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline

(3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline (PubChem CID 172643186) has the molecular formula C18H15BrF3NO2 and a molecular weight of 414.22 g/mol. Its IUPAC name is (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline.

Molecular Properties

Compound Name(3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline
PubChem CID172643186
Molecular FormulaC18H15BrF3NO2
Molecular Weight414.22 g/mol
Exact Mass413.02
IUPAC Name(3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline
SMILESFC(F)(F)[C@]1(c2ccc3c(c2)OCCO3)CNc2ccc(Br)cc2C1
InChIInChI=1S/C18H15BrF3NO2/c19-13-2-3-14-11(7-13)9-17(10-23-14,18(20,21)22)12-1-4-15-16(8-12)25-6-5-24-15/h1-4,7-8,23H,5-6,9-10H2/t17-/m0/s1
InChIKeyXQWNTVACBLIWAQ-KRWDZBQOSA-N
XLogP4.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline?
The IUPAC name of (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline (CID 172643186) is (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline.
What is the SMILES notation for (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline?
The canonical SMILES for (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline is FC(F)(F)[C@]1(c2ccc3c(c2)OCCO3)CNc2ccc(Br)cc2C1.
What is the InChIKey of (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline?
The InChIKey is XQWNTVACBLIWAQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15BrF3NO2/c19-13-2-3-14-11(7-13)9-17(10-23-14,18(20,21)22)12-1-4-15-16(8-12)25-6-5-24-15/h1-4,7-8,23H,5-6,9-10H2/t17-/m0/s1.
What are the key properties of (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline?
(3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline has a molecular weight of 414.22 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline is sourced from PubChem (CID 172643186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).