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

C12H9ClF3NO3 — CID 70001983

IUPAC[6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate
SMILESCN1c2ccc(Cl)cc2C=C(OC(=O)O)C1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3/c1-17-8-3-2-7(13)4-6(8)5-9(20-11(18)19)10(17)12(14,15)16/h2-5,10H,1H3,(H,18,19)
InChIKeyVDOKEUYMWCLIBM-UHFFFAOYSA-N
MW307.66 g/mol
LogP3.76
Rot. Bonds1

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

[6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate (PubChem CID 70001983) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate
PubChem CID70001983
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Name[6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate
SMILESCN1c2ccc(Cl)cc2C=C(OC(=O)O)C1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3/c1-17-8-3-2-7(13)4-6(8)5-9(20-11(18)19)10(17)12(14,15)16/h2-5,10H,1H3,(H,18,19)
InChIKeyVDOKEUYMWCLIBM-UHFFFAOYSA-N
XLogP3.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate?
The IUPAC name of [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate (CID 70001983) is [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate is CN1c2ccc(Cl)cc2C=C(OC(=O)O)C1C(F)(F)F.
What is the InChIKey of [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate?
The InChIKey is VDOKEUYMWCLIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c1-17-8-3-2-7(13)4-6(8)5-9(20-11(18)19)10(17)12(14,15)16/h2-5,10H,1H3,(H,18,19).
What are the key properties of [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate?
[6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate has a molecular weight of 307.66 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-methyl-2-(trifluoromethyl)-2H-quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70001983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).