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

C17H13BrF3N — CID 172643142

IUPAC(3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline
SMILESCc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C17H13BrF3N/c1-11-2-4-13(5-3-11)16(17(19,20)21)9-12-8-14(18)6-7-15(12)22-10-16/h2-8,10H,9H2,1H3/t16-/m0/s1
InChIKeyGSKPVSGNGSAIGM-INIZCTEOSA-N
MW368.20 g/mol
LogP5.52
Rot. Bonds1

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

(3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline (PubChem CID 172643142) has the molecular formula C17H13BrF3N and a molecular weight of 368.20 g/mol. Its IUPAC name is (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline.

Molecular Properties

Compound Name(3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline
PubChem CID172643142
Molecular FormulaC17H13BrF3N
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Name(3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline
SMILESCc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C17H13BrF3N/c1-11-2-4-13(5-3-11)16(17(19,20)21)9-12-8-14(18)6-7-15(12)22-10-16/h2-8,10H,9H2,1H3/t16-/m0/s1
InChIKeyGSKPVSGNGSAIGM-INIZCTEOSA-N
XLogP5.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.20
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The IUPAC name of (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline (CID 172643142) is (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline.
What is the SMILES notation for (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The canonical SMILES for (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline is Cc1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1.
What is the InChIKey of (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The InChIKey is GSKPVSGNGSAIGM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13BrF3N/c1-11-2-4-13(5-3-11)16(17(19,20)21)9-12-8-14(18)6-7-15(12)22-10-16/h2-8,10H,9H2,1H3/t16-/m0/s1.
What are the key properties of (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline?
(3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline has a molecular weight of 368.20 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-3-(4-methylphenyl)-3-(trifluoromethyl)-4H-quinoline is sourced from PubChem (CID 172643142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).