[3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate

C18H16BrF6NO4 — CID 58033205

IUPAC[3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate
SMILESCC(=O)OC(COc1c(Br)ccc2nc(OC(C)C)cc(C(F)(F)F)c12)C(F)(F)F
InChIInChI=1S/C18H16BrF6NO4/c1-8(2)29-14-6-10(17(20,21)22)15-12(26-14)5-4-11(19)16(15)28-7-13(18(23,24)25)30-9(3)27/h4-6,8,13H,7H2,1-3H3
InChIKeyQQPNDLOVOSCTQF-UHFFFAOYSA-N
MW504.22 g/mol
LogP5.68
Rot. Bonds6

About [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate

[3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate (PubChem CID 58033205) has the molecular formula C18H16BrF6NO4 and a molecular weight of 504.22 g/mol. Its IUPAC name is [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate
PubChem CID58033205
Molecular FormulaC18H16BrF6NO4
Molecular Weight504.22 g/mol
Exact Mass503.02
IUPAC Name[3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate
SMILESCC(=O)OC(COc1c(Br)ccc2nc(OC(C)C)cc(C(F)(F)F)c12)C(F)(F)F
InChIInChI=1S/C18H16BrF6NO4/c1-8(2)29-14-6-10(17(20,21)22)15-12(26-14)5-4-11(19)16(15)28-7-13(18(23,24)25)30-9(3)27/h4-6,8,13H,7H2,1-3H3
InChIKeyQQPNDLOVOSCTQF-UHFFFAOYSA-N
XLogP5.68
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.22
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate with MolForge

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Related Compounds

1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine
CID 21094336
2-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentan-1-amine
CID 21094337
(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine
CID 21094339
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutyl]carbamate
CID 21094340
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxycyclopentyl]carbamate
CID 21094341
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypropyl]carbamate
CID 21094342
tert-butyl N-[(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethyl]carbamate
CID 21094343
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxyethyl]carbamate
CID 21094346
5-Benzyloxy-6-bromo-2-isopropoxy-4-(trifluoromethyl)quinoline
CID 21094380
2-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxyethanamine
CID 21094383
tert-butyl N-[1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxypentyl]carbamate
CID 21094409
6-Bromo-2-isopropoxy-4-trifluoromethyl-quinoline
CID 22279301

Frequently Asked Questions

What is the IUPAC name of [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate?
The IUPAC name of [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate (CID 58033205) is [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate.
What is the SMILES notation for [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate?
The canonical SMILES for [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate is CC(=O)OC(COc1c(Br)ccc2nc(OC(C)C)cc(C(F)(F)F)c12)C(F)(F)F.
What is the InChIKey of [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate?
The InChIKey is QQPNDLOVOSCTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF6NO4/c1-8(2)29-14-6-10(17(20,21)22)15-12(26-14)5-4-11(19)16(15)28-7-13(18(23,24)25)30-9(3)27/h4-6,8,13H,7H2,1-3H3.
What are the key properties of [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate?
[3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate has a molecular weight of 504.22 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1,1,1-trifluoropropan-2-yl] acetate is sourced from PubChem (CID 58033205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).