[6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate

C13H11ClF3NO3 — CID 70004772

IUPAC[6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate
SMILESCCN1c2ccc(Cl)cc2C=C(OC(=O)O)C1C(F)(F)F
InChIInChI=1S/C13H11ClF3NO3/c1-2-18-9-4-3-8(14)5-7(9)6-10(21-12(19)20)11(18)13(15,16)17/h3-6,11H,2H2,1H3,(H,19,20)
InChIKeyWJHVEPHWVMWMJV-UHFFFAOYSA-N
MW321.68 g/mol
LogP4.15
Rot. Bonds2

About [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate

[6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate (PubChem CID 70004772) has the molecular formula C13H11ClF3NO3 and a molecular weight of 321.68 g/mol. Its IUPAC name is [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate
PubChem CID70004772
Molecular FormulaC13H11ClF3NO3
Molecular Weight321.68 g/mol
Exact Mass321.04
IUPAC Name[6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate
SMILESCCN1c2ccc(Cl)cc2C=C(OC(=O)O)C1C(F)(F)F
InChIInChI=1S/C13H11ClF3NO3/c1-2-18-9-4-3-8(14)5-7(9)6-10(21-12(19)20)11(18)13(15,16)17/h3-6,11H,2H2,1H3,(H,19,20)
InChIKeyWJHVEPHWVMWMJV-UHFFFAOYSA-N
XLogP4.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate (CID 70004772) is [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate is CCN1c2ccc(Cl)cc2C=C(OC(=O)O)C1C(F)(F)F.
What is the InChIKey of [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate?
The InChIKey is WJHVEPHWVMWMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO3/c1-2-18-9-4-3-8(14)5-7(9)6-10(21-12(19)20)11(18)13(15,16)17/h3-6,11H,2H2,1H3,(H,19,20).
What are the key properties of [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate?
[6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate has a molecular weight of 321.68 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-ethyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70004772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).