6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol

C32H19Br2ClF6N2O4 — CID 161166441

IUPAC6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol
SMILESClc1ccc2cc(Br)ccc2n1.FC(F)(F)Oc1ccc(Oc2ccc3cc(Br)ccc3n2)cc1.Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H9BrF3NO2.C9H5BrClN.C7H5F3O2/c17-11-2-7-14-10(9-11)1-8-15(21-14)22-12-3-5-13(6-4-12)23-16(18,19)20;10-7-2-3-8-6(5-7)1-4-9(11)12-8;8-7(9,10)12-6-3-1-5(11)2-4-6/h1-9H;1-5H;1-4,11H
InChIKeyUQPHGJQSBGUBQQ-UHFFFAOYSA-N
MW804.76 g/mol
LogP11.63
Rot. Bonds4

About 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol

6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol (PubChem CID 161166441) has the molecular formula C32H19Br2ClF6N2O4 and a molecular weight of 804.76 g/mol. Its IUPAC name is 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol
PubChem CID161166441
Molecular FormulaC32H19Br2ClF6N2O4
Molecular Weight804.76 g/mol
Exact Mass801.93
IUPAC Name6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol
SMILESClc1ccc2cc(Br)ccc2n1.FC(F)(F)Oc1ccc(Oc2ccc3cc(Br)ccc3n2)cc1.Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H9BrF3NO2.C9H5BrClN.C7H5F3O2/c17-11-2-7-14-10(9-11)1-8-15(21-14)22-12-3-5-13(6-4-12)23-16(18,19)20;10-7-2-3-8-6(5-7)1-4-9(11)12-8;8-7(9,10)12-6-3-1-5(11)2-4-6/h1-9H;1-5H;1-4,11H
InChIKeyUQPHGJQSBGUBQQ-UHFFFAOYSA-N
XLogP11.63
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.76
LogP ≤ 511.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-Bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline
CID 122424138
6-Bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
CID 158589594
6-Bromo-4-(2-chloro-phenyl)-2-phenoxy-quinoline
CID 6426544
4-(6-Bromoquinolin-2-yl)oxyphenol
CID 12894087
3-[(6-Bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-(4-chlorophenyl)-5-(dimethylamino)pentan-3-ol;1-(4-fluorophenyl)-3-[(2-methoxyquinolin-3-yl)-phenylmethyl]heptan-3-ol
CID 158192205
1-Benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline
CID 158216776
6-Bromo-3-[1-(4-chlorophenoxy)ethyl]-4-(4-fluorophenyl)-2-methylquinoline;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol
CID 158382913
3-Benzyl-6-bromo-2-chloroquinoline;3-benzyl-6-bromo-2-methoxyquinoline
CID 161303866
3-[2,6-Bis(phenylmethoxy)-3-pyridinyl]-6-bromo-2-chloroquinoline
CID 177016672
6-Bromo-4-[4-[2-[4-(6-bromo-2-chloroquinolin-4-yl)oxyphenyl]propan-2-yl]phenoxy]-2-chloroquinoline
CID 102235404

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol?
The IUPAC name of 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol (CID 161166441) is 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol.
What is the SMILES notation for 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol?
The canonical SMILES for 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol is Clc1ccc2cc(Br)ccc2n1.FC(F)(F)Oc1ccc(Oc2ccc3cc(Br)ccc3n2)cc1.Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol?
The InChIKey is UQPHGJQSBGUBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO2.C9H5BrClN.C7H5F3O2/c17-11-2-7-14-10(9-11)1-8-15(21-14)22-12-3-5-13(6-4-12)23-16(18,19)20;10-7-2-3-8-6(5-7)1-4-9(11)12-8;8-7(9,10)12-6-3-1-5(11)2-4-6/h1-9H;1-5H;1-4,11H.
What are the key properties of 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol?
6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol has a molecular weight of 804.76 g/mol, XLogP of 11.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol is sourced from PubChem (CID 161166441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).