[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate

C19H9F9N2O2 — CID 88522377

IUPAC[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C(F)(F)F
InChIInChI=1S/C19H9F9N2O2/c20-17(21,22)11-5-3-4-9-10(8-32-16(31)19(26,27)28)13(12-6-1-2-7-29-12)15(18(23,24)25)30-14(9)11/h1-7H,8H2
InChIKeyJEWXXUXVURCNOK-UHFFFAOYSA-N
MW468.28 g/mol
LogP5.94
Rot. Bonds3

About [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate

[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 88522377) has the molecular formula C19H9F9N2O2 and a molecular weight of 468.28 g/mol. Its IUPAC name is [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID88522377
Molecular FormulaC19H9F9N2O2
Molecular Weight468.28 g/mol
Exact Mass468.05
IUPAC Name[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C(F)(F)F
InChIInChI=1S/C19H9F9N2O2/c20-17(21,22)11-5-3-4-9-10(8-32-16(31)19(26,27)28)13(12-6-1-2-7-29-12)15(18(23,24)25)30-14(9)11/h1-7H,8H2
InChIKeyJEWXXUXVURCNOK-UHFFFAOYSA-N
XLogP5.94
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.28
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate (CID 88522377) is [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate is O=C(OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C(F)(F)F.
What is the InChIKey of [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is JEWXXUXVURCNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F9N2O2/c20-17(21,22)11-5-3-4-9-10(8-32-16(31)19(26,27)28)13(12-6-1-2-7-29-12)15(18(23,24)25)30-14(9)11/h1-7H,8H2.
What are the key properties of [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate?
[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 468.28 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 88522377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).