4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid

C12H9F3N2O3 — CID 66276944

IUPAC4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid
SMILESCC(Oc1c(C(=O)O)nnc2ccccc12)C(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c1-6(12(13,14)15)20-10-7-4-2-3-5-8(7)16-17-9(10)11(18)19/h2-6H,1H3,(H,18,19)
InChIKeyXOLLGNPDNMBMKB-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.66
Rot. Bonds3

About 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid

4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid (PubChem CID 66276944) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid
PubChem CID66276944
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid
SMILESCC(Oc1c(C(=O)O)nnc2ccccc12)C(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c1-6(12(13,14)15)20-10-7-4-2-3-5-8(7)16-17-9(10)11(18)19/h2-6H,1H3,(H,18,19)
InChIKeyXOLLGNPDNMBMKB-UHFFFAOYSA-N
XLogP2.66
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid (CID 66276944) is 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid is CC(Oc1c(C(=O)O)nnc2ccccc12)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid?
The InChIKey is XOLLGNPDNMBMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-6(12(13,14)15)20-10-7-4-2-3-5-8(7)16-17-9(10)11(18)19/h2-6H,1H3,(H,18,19).
What are the key properties of 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid?
4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yloxy)cinnoline-3-carboxylic acid is sourced from PubChem (CID 66276944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).