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

C19H12F6N2O2 — CID 19804720

IUPAC[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C19H12F6N2O2/c1-10(28)29-9-12-11-5-4-6-13(18(20,21)22)16(11)27-17(19(23,24)25)15(12)14-7-2-3-8-26-14/h2-8H,9H2,1H3
InChIKeyRHXLVUYCGZZIPH-UHFFFAOYSA-N
MW414.31 g/mol
LogP5.40
Rot. Bonds3

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

[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate (PubChem CID 19804720) has the molecular formula C19H12F6N2O2 and a molecular weight of 414.31 g/mol. Its IUPAC name is [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate.

Molecular Properties

Compound Name[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate
PubChem CID19804720
Molecular FormulaC19H12F6N2O2
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC Name[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C19H12F6N2O2/c1-10(28)29-9-12-11-5-4-6-13(18(20,21)22)16(11)27-17(19(23,24)25)15(12)14-7-2-3-8-26-14/h2-8H,9H2,1H3
InChIKeyRHXLVUYCGZZIPH-UHFFFAOYSA-N
XLogP5.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 55.40
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 acetate?
The IUPAC name of [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate (CID 19804720) is [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate.
What is the SMILES notation for [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate?
The canonical SMILES for [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate is CC(=O)OCc1c(-c2ccccn2)c(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate?
The InChIKey is RHXLVUYCGZZIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O2/c1-10(28)29-9-12-11-5-4-6-13(18(20,21)22)16(11)27-17(19(23,24)25)15(12)14-7-2-3-8-26-14/h2-8H,9H2,1H3.
What are the key properties of [3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate?
[3-pyridin-2-yl-2,8-bis(trifluoromethyl)quinolin-4-yl]methyl acetate has a molecular weight of 414.31 g/mol, XLogP of 5.40, 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 acetate is sourced from PubChem (CID 19804720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).