7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane

C18H15BrF3NO — CID 155732757

IUPAC7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane
SMILESCC.FC(F)(F)c1cccc(Oc2cc(Br)cc3ncccc23)c1
InChIInChI=1S/C16H9BrF3NO.C2H6/c17-11-8-14-13(5-2-6-21-14)15(9-11)22-12-4-1-3-10(7-12)16(18,19)20;1-2/h1-9H;1-2H3
InChIKeyIRXJEMWELICEAQ-UHFFFAOYSA-N
MW398.22 g/mol
LogP6.83
Rot. Bonds2

About 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane

7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane (PubChem CID 155732757) has the molecular formula C18H15BrF3NO and a molecular weight of 398.22 g/mol. Its IUPAC name is 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane.

Molecular Properties

Compound Name7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane
PubChem CID155732757
Molecular FormulaC18H15BrF3NO
Molecular Weight398.22 g/mol
Exact Mass397.03
IUPAC Name7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane
SMILESCC.FC(F)(F)c1cccc(Oc2cc(Br)cc3ncccc23)c1
InChIInChI=1S/C16H9BrF3NO.C2H6/c17-11-8-14-13(5-2-6-21-14)15(9-11)22-12-4-1-3-10(7-12)16(18,19)20;1-2/h1-9H;1-2H3
InChIKeyIRXJEMWELICEAQ-UHFFFAOYSA-N
XLogP6.83
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.22
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-Benzyloxyquinoline
CID 3035604
N-(6-{[1-(4-Bromophenyl)isoquinolin-6-YL]oxy}hexyl)-N-methylprop-2-EN-1-amine
CID 447553
8-[(4-Bromophenyl)methoxy]quinoline
CID 902797
N-(3-bromophenyl)-7-butoxyquinolin-4-amine
CID 132159881
4-(3-Bromo-phenoxy)-6,7-dimethoxy-quinoline
CID 44331083
6-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methyl-N-prop-2-enylhexan-1-amine;hydrochloride
CID 45261590
2-(4-Bromo-2-fluorophenyl)-8-methoxyisoquinolin-2-ium bromide
CID 162642927
7-((4-Fluorobenzyl)oxy)-3-(2-fluoropropan-2-yl)quinoline
CID 86301333
(5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole
CID 155344266
US20240002380, Example 36
CID 167050259
8-Bromo-6-(trifluoromethoxy)quinoline
CID 27274672
7-bromo-N-(3-methoxyphenyl)quinolin-4-amine
CID 50877855

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane?
The IUPAC name of 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane (CID 155732757) is 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane.
What is the SMILES notation for 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane?
The canonical SMILES for 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane is CC.FC(F)(F)c1cccc(Oc2cc(Br)cc3ncccc23)c1.
What is the InChIKey of 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane?
The InChIKey is IRXJEMWELICEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO.C2H6/c17-11-8-14-13(5-2-6-21-14)15(9-11)22-12-4-1-3-10(7-12)16(18,19)20;1-2/h1-9H;1-2H3.
What are the key properties of 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane?
7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane has a molecular weight of 398.22 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[3-(trifluoromethyl)phenoxy]quinoline;ethane is sourced from PubChem (CID 155732757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).