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

C12H10F3N3O2 — CID 64623126

IUPAC4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1NCCC(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)5-6-16-9-7-3-1-2-4-8(7)17-18-10(9)11(19)20/h1-4H,5-6H2,(H,16,17)(H,19,20)
InChIKeyVLKRRXAVBIZWIS-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.69
Rot. Bonds4

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

4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid (PubChem CID 64623126) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid
PubChem CID64623126
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1NCCC(F)(F)F
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)5-6-16-9-7-3-1-2-4-8(7)17-18-10(9)11(19)20/h1-4H,5-6H2,(H,16,17)(H,19,20)
InChIKeyVLKRRXAVBIZWIS-UHFFFAOYSA-N
XLogP2.69
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid (CID 64623126) is 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid is O=C(O)c1nnc2ccccc2c1NCCC(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid?
The InChIKey is VLKRRXAVBIZWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)5-6-16-9-7-3-1-2-4-8(7)17-18-10(9)11(19)20/h1-4H,5-6H2,(H,16,17)(H,19,20).
What are the key properties of 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid?
4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64623126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).