(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine

C21H20BrF3N2O2 — CID 21094339

IUPAC(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine
SMILESCC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC[C@@H](C3=CC=CC=C3)N
InChIInChI=1S/C21H20BrF3N2O2/c1-12(2)29-18-10-14(21(23,24)25)19-17(27-18)9-8-15(22)20(19)28-11-16(26)13-6-4-3-5-7-13/h3-10,12,16H,11,26H2,1-2H3/t16-/m0/s1
InChIKeyOJDJTEONGKSFIB-INIZCTEOSA-N
MW469.30 g/mol
LogP5.40
Rot. Bonds6

About (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine

(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine (PubChem CID 21094339) has the molecular formula C21H20BrF3N2O2 and a molecular weight of 469.30 g/mol. Its IUPAC name is (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine
PubChem CID21094339
Molecular FormulaC21H20BrF3N2O2
Molecular Weight469.30 g/mol
Exact Mass468.07
IUPAC Name(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine
SMILESCC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC[C@@H](C3=CC=CC=C3)N
InChIInChI=1S/C21H20BrF3N2O2/c1-12(2)29-18-10-14(21(23,24)25)19-17(27-18)9-8-15(22)20(19)28-11-16(26)13-6-4-3-5-7-13/h3-10,12,16H,11,26H2,1-2H3/t16-/m0/s1
InChIKeyOJDJTEONGKSFIB-INIZCTEOSA-N
XLogP5.40
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity517

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine with MolForge

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Related Compounds

6-Bromo-4-(2-piperidin-1-ylethoxy)-2-(4-propoxyphenyl)quinoline
CID 168270188
4-[2-(Azepan-1-yl)ethoxy]-6-bromo-2-(4-propoxyphenyl)quinoline
CID 168289530
2-[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]oxy-N,N-diethylethanamine
CID 168296012
4-bromo-N-[3-(6-bromo-2-methylquinolin-4-yl)oxypropyl]aniline
CID 178295445
N-[3-(6-bromo-2-methylquinolin-4-yl)oxypropyl]-4-ethylaniline
CID 178298483
N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]-4-ethylaniline
CID 178299646
4-bromo-N-[3-(6-bromo-2-ethylquinolin-4-yl)oxypropyl]aniline
CID 178300366
(2S)-1-(3-Bromo-9H-carbazol-4-yloxy)-3-{[1-(3,3,3-trifluoro-propyl)-piperidin-4-ylmethyl]-amino}-propan-2-ol
CID 10143084
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
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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine?
The IUPAC name of (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine (CID 21094339) is (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine.
What is the SMILES notation for (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine?
The canonical SMILES for (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine is CC(C)OC1=NC2=C(C(=C1)C(F)(F)F)C(=C(C=C2)Br)OC[C@@H](C3=CC=CC=C3)N.
What is the InChIKey of (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine?
The InChIKey is OJDJTEONGKSFIB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20BrF3N2O2/c1-12(2)29-18-10-14(21(23,24)25)19-17(27-18)9-8-15(22)20(19)28-11-16(26)13-6-4-3-5-7-13/h3-10,12,16H,11,26H2,1-2H3/t16-/m0/s1.
What are the key properties of (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine?
(1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine has a molecular weight of 469.30 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxy-1-phenylethanamine is sourced from PubChem (CID 21094339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).