(3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline

C17H13BrF3NO — CID 172643144

IUPAC(3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline
SMILESCOc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C17H13BrF3NO/c1-23-14-5-2-12(3-6-14)16(17(19,20)21)9-11-8-13(18)4-7-15(11)22-10-16/h2-8,10H,9H2,1H3/t16-/m0/s1
InChIKeyRYFRVCGZRHOQMG-INIZCTEOSA-N
MW384.20 g/mol
LogP5.22
Rot. Bonds2

About (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline

(3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline (PubChem CID 172643144) has the molecular formula C17H13BrF3NO and a molecular weight of 384.20 g/mol. Its IUPAC name is (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline.

Molecular Properties

Compound Name(3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline
PubChem CID172643144
Molecular FormulaC17H13BrF3NO
Molecular Weight384.20 g/mol
Exact Mass383.01
IUPAC Name(3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline
SMILESCOc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C17H13BrF3NO/c1-23-14-5-2-12(3-6-14)16(17(19,20)21)9-11-8-13(18)4-7-15(11)22-10-16/h2-8,10H,9H2,1H3/t16-/m0/s1
InChIKeyRYFRVCGZRHOQMG-INIZCTEOSA-N
XLogP5.22
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.20
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline?
The IUPAC name of (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline (CID 172643144) is (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline.
What is the SMILES notation for (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline?
The canonical SMILES for (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline is COc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1.
What is the InChIKey of (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline?
The InChIKey is RYFRVCGZRHOQMG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13BrF3NO/c1-23-14-5-2-12(3-6-14)16(17(19,20)21)9-11-8-13(18)4-7-15(11)22-10-16/h2-8,10H,9H2,1H3/t16-/m0/s1.
What are the key properties of (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline?
(3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline has a molecular weight of 384.20 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-3-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-quinoline is sourced from PubChem (CID 172643144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).