8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid

C12H10F2N2O3 — CID 166783160

IUPAC8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid
SMILESCc1cc2cc(C(=O)O)cc(OCC(F)F)c2nn1
InChIInChI=1S/C12H10F2N2O3/c1-6-2-7-3-8(12(17)18)4-9(11(7)16-15-6)19-5-10(13)14/h2-4,10H,5H2,1H3,(H,17,18)
InChIKeyDVXKJFVKVJFXET-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.28
Rot. Bonds4

About 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid

8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid (PubChem CID 166783160) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid.

Molecular Properties

Compound Name8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid
PubChem CID166783160
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid
SMILESCc1cc2cc(C(=O)O)cc(OCC(F)F)c2nn1
InChIInChI=1S/C12H10F2N2O3/c1-6-2-7-3-8(12(17)18)4-9(11(7)16-15-6)19-5-10(13)14/h2-4,10H,5H2,1H3,(H,17,18)
InChIKeyDVXKJFVKVJFXET-UHFFFAOYSA-N
XLogP2.28
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid?
The IUPAC name of 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid (CID 166783160) is 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid.
What is the SMILES notation for 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid?
The canonical SMILES for 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid is Cc1cc2cc(C(=O)O)cc(OCC(F)F)c2nn1.
What is the InChIKey of 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid?
The InChIKey is DVXKJFVKVJFXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-6-2-7-3-8(12(17)18)4-9(11(7)16-15-6)19-5-10(13)14/h2-4,10H,5H2,1H3,(H,17,18).
What are the key properties of 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid?
8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethoxy)-3-methylcinnoline-6-carboxylic acid is sourced from PubChem (CID 166783160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).