4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid

C12H9F3N2O3 — CID 82955204

IUPAC4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1OCCC(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)5-6-20-10-7-3-1-2-4-8(7)16-17-9(10)11(18)19/h1-4H,5-6H2,(H,18,19)
InChIKeyLQFCNPJPGLHFBA-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.66
Rot. Bonds4

About 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid

4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid (PubChem CID 82955204) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid
PubChem CID82955204
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1OCCC(F)(F)F
InChIInChI=1S/C12H9F3N2O3/c13-12(14,15)5-6-20-10-7-3-1-2-4-8(7)16-17-9(10)11(18)19/h1-4H,5-6H2,(H,18,19)
InChIKeyLQFCNPJPGLHFBA-UHFFFAOYSA-N
XLogP2.66
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid (CID 82955204) is 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid is O=C(O)c1nnc2ccccc2c1OCCC(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid?
The InChIKey is LQFCNPJPGLHFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c13-12(14,15)5-6-20-10-7-3-1-2-4-8(7)16-17-9(10)11(18)19/h1-4H,5-6H2,(H,18,19).
What are the key properties of 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid?
4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropoxy)cinnoline-3-carboxylic acid is sourced from PubChem (CID 82955204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).