(3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline

C20H19BrF3N — CID 172643143

IUPAC(3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline
SMILESCC(C)(C)c1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C20H19BrF3N/c1-18(2,3)14-4-6-15(7-5-14)19(20(22,23)24)11-13-10-16(21)8-9-17(13)25-12-19/h4-10,12H,11H2,1-3H3/t19-/m0/s1
InChIKeyGDVPOALLDIUFKI-IBGZPJMESA-N
MW410.28 g/mol
LogP6.51
Rot. Bonds1

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

(3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline (PubChem CID 172643143) has the molecular formula C20H19BrF3N and a molecular weight of 410.28 g/mol. Its IUPAC name is (3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline.

Molecular Properties

Compound Name(3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline
PubChem CID172643143
Molecular FormulaC20H19BrF3N
Molecular Weight410.28 g/mol
Exact Mass409.07
IUPAC Name(3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline
SMILESCC(C)(C)c1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C20H19BrF3N/c1-18(2,3)14-4-6-15(7-5-14)19(20(22,23)24)11-13-10-16(21)8-9-17(13)25-12-19/h4-10,12H,11H2,1-3H3/t19-/m0/s1
InChIKeyGDVPOALLDIUFKI-IBGZPJMESA-N
XLogP6.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 56.51
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-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The IUPAC name of (3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline (CID 172643143) is (3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline.
What is the SMILES notation for (3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The canonical SMILES for (3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline is CC(C)(C)c1ccc([C@@]2(C(F)(F)F)C=Nc3ccc(Br)cc3C2)cc1.
What is the InChIKey of (3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline?
The InChIKey is GDVPOALLDIUFKI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19BrF3N/c1-18(2,3)14-4-6-15(7-5-14)19(20(22,23)24)11-13-10-16(21)8-9-17(13)25-12-19/h4-10,12H,11H2,1-3H3/t19-/m0/s1.
What are the key properties of (3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline?
(3R)-6-bromo-3-(4-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline has a molecular weight of 410.28 g/mol, XLogP of 6.51, 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-tert-butylphenyl)-3-(trifluoromethyl)-4H-quinoline is sourced from PubChem (CID 172643143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).