5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one

C12H9ClF3NO3 — CID 43668110

IUPAC5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one
SMILESCOc1cc(OC)c2[nH]c(C(F)(F)F)cc(=O)c2c1Cl
InChIInChI=1S/C12H9ClF3NO3/c1-19-6-4-7(20-2)11-9(10(6)13)5(18)3-8(17-11)12(14,15)16/h3-4H,1-2H3,(H,17,18)
InChIKeySMTYVMGJHICVNR-UHFFFAOYSA-N
MW307.66 g/mol
LogP3.22
Rot. Bonds2

About 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one

5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 43668110) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID43668110
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Name5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one
SMILESCOc1cc(OC)c2[nH]c(C(F)(F)F)cc(=O)c2c1Cl
InChIInChI=1S/C12H9ClF3NO3/c1-19-6-4-7(20-2)11-9(10(6)13)5(18)3-8(17-11)12(14,15)16/h3-4H,1-2H3,(H,17,18)
InChIKeySMTYVMGJHICVNR-UHFFFAOYSA-N
XLogP3.22
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one (CID 43668110) is 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one is COc1cc(OC)c2[nH]c(C(F)(F)F)cc(=O)c2c1Cl.
What is the InChIKey of 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is SMTYVMGJHICVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c1-19-6-4-7(20-2)11-9(10(6)13)5(18)3-8(17-11)12(14,15)16/h3-4H,1-2H3,(H,17,18).
What are the key properties of 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one?
5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 307.66 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,8-dimethoxy-2-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 43668110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).