1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine

C17H20BrF3N2O2 — CID 21094336

IUPAC1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine
SMILESCCC(COC1=C(C=CC2=C1C(=CC(=N2)OC(C)C)C(F)(F)F)Br)N
InChIInChI=1S/C17H20BrF3N2O2/c1-4-10(22)8-24-16-12(18)5-6-13-15(16)11(17(19,20)21)7-14(23-13)25-9(2)3/h5-7,9-10H,4,8,22H2,1-3H3
InChIKeySWOLDELFZPDJJG-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.90
Rot. Bonds6

About 1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine

1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine (PubChem CID 21094336) has the molecular formula C17H20BrF3N2O2 and a molecular weight of 421.30 g/mol. Its IUPAC name is 1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine.

Molecular Properties

Compound Name1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine
PubChem CID21094336
Molecular FormulaC17H20BrF3N2O2
Molecular Weight421.30 g/mol
Exact Mass420.07
IUPAC Name1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine
SMILESCCC(COC1=C(C=CC2=C1C(=CC(=N2)OC(C)C)C(F)(F)F)Br)N
InChIInChI=1S/C17H20BrF3N2O2/c1-4-10(22)8-24-16-12(18)5-6-13-15(16)11(17(19,20)21)7-14(23-13)25-9(2)3/h5-7,9-10H,4,8,22H2,1-3H3
InChIKeySWOLDELFZPDJJG-UHFFFAOYSA-N
XLogP4.90
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity425

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine?
The IUPAC name of 1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine (CID 21094336) is 1-[6-bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine.
What is the SMILES notation for 1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine?
The canonical SMILES for 1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine is CCC(COC1=C(C=CC2=C1C(=CC(=N2)OC(C)C)C(F)(F)F)Br)N.
What is the InChIKey of 1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine?
The InChIKey is SWOLDELFZPDJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O2/c1-4-10(22)8-24-16-12(18)5-6-13-15(16)11(17(19,20)21)7-14(23-13)25-9(2)3/h5-7,9-10H,4,8,22H2,1-3H3.
What are the key properties of 1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine?
1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine has a molecular weight of 421.30 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-Bromo-2-propan-2-yloxy-4-(trifluoromethyl)quinolin-5-yl]oxybutan-2-amine is sourced from PubChem (CID 21094336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).