4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid

C11H8F2N2O3 — CID 82004731

IUPAC4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1OCC(F)F
InChIInChI=1S/C11H8F2N2O3/c12-8(13)5-18-10-6-3-1-2-4-7(6)14-15-9(10)11(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyWFCHCTPTRSCXIF-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.97
Rot. Bonds4

About 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid

4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid (PubChem CID 82004731) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid
PubChem CID82004731
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1OCC(F)F
InChIInChI=1S/C11H8F2N2O3/c12-8(13)5-18-10-6-3-1-2-4-7(6)14-15-9(10)11(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyWFCHCTPTRSCXIF-UHFFFAOYSA-N
XLogP1.97
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid (CID 82004731) is 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid is O=C(O)c1nnc2ccccc2c1OCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid?
The InChIKey is WFCHCTPTRSCXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c12-8(13)5-18-10-6-3-1-2-4-7(6)14-15-9(10)11(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid?
4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid is sourced from PubChem (CID 82004731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).