3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid

C12H6F5NO3 — CID 18002686

IUPAC3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(OC(F)F)c(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H6F5NO3/c13-11(14)21-8-7(10(19)20)5-3-1-2-4-6(5)18-9(8)12(15,16)17/h1-4,11H,(H,19,20)
InChIKeyWIPADUYAFDSFHV-UHFFFAOYSA-N
MW307.17 g/mol
LogP3.55
Rot. Bonds3

About 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid

3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 18002686) has the molecular formula C12H6F5NO3 and a molecular weight of 307.17 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID18002686
Molecular FormulaC12H6F5NO3
Molecular Weight307.17 g/mol
Exact Mass307.03
IUPAC Name3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(OC(F)F)c(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H6F5NO3/c13-11(14)21-8-7(10(19)20)5-3-1-2-4-6(5)18-9(8)12(15,16)17/h1-4,11H,(H,19,20)
InChIKeyWIPADUYAFDSFHV-UHFFFAOYSA-N
XLogP3.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid (CID 18002686) is 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid is O=C(O)c1c(OC(F)F)c(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is WIPADUYAFDSFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5NO3/c13-11(14)21-8-7(10(19)20)5-3-1-2-4-6(5)18-9(8)12(15,16)17/h1-4,11H,(H,19,20).
What are the key properties of 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid?
3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 307.17 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 18002686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).