[6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate

C18H11Cl2F3N2O2 — CID 70552325

IUPAC[6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C18H11Cl2F3N2O2/c1-9(26)27-8-12-11-6-10(19)7-13(20)16(11)25-17(18(21,22)23)15(12)14-4-2-3-5-24-14/h2-7H,8H2,1H3
InChIKeyTVZCUPMZOJVACG-UHFFFAOYSA-N
MW415.20 g/mol
LogP5.69
Rot. Bonds3

About [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate

[6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate (PubChem CID 70552325) has the molecular formula C18H11Cl2F3N2O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate.

Molecular Properties

Compound Name[6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate
PubChem CID70552325
Molecular FormulaC18H11Cl2F3N2O2
Molecular Weight415.20 g/mol
Exact Mass414.01
IUPAC Name[6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C18H11Cl2F3N2O2/c1-9(26)27-8-12-11-6-10(19)7-13(20)16(11)25-17(18(21,22)23)15(12)14-4-2-3-5-24-14/h2-7H,8H2,1H3
InChIKeyTVZCUPMZOJVACG-UHFFFAOYSA-N
XLogP5.69
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate?
The IUPAC name of [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate (CID 70552325) is [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate.
What is the SMILES notation for [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate?
The canonical SMILES for [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate is CC(=O)OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate?
The InChIKey is TVZCUPMZOJVACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N2O2/c1-9(26)27-8-12-11-6-10(19)7-13(20)16(11)25-17(18(21,22)23)15(12)14-4-2-3-5-24-14/h2-7H,8H2,1H3.
What are the key properties of [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate?
[6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate has a molecular weight of 415.20 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-dichloro-3-pyridin-2-yl-2-(trifluoromethyl)quinolin-4-yl]methyl acetate is sourced from PubChem (CID 70552325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).