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

C11H8F3N3O2 — CID 64622476

IUPAC4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1NCC(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)5-15-8-6-3-1-2-4-7(6)16-17-9(8)10(18)19/h1-4H,5H2,(H,15,16)(H,18,19)
InChIKeyGPVRWUPWBDRCAN-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.30
Rot. Bonds3

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

4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid (PubChem CID 64622476) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid
PubChem CID64622476
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1NCC(F)(F)F
InChIInChI=1S/C11H8F3N3O2/c12-11(13,14)5-15-8-6-3-1-2-4-7(6)16-17-9(8)10(18)19/h1-4H,5H2,(H,15,16)(H,18,19)
InChIKeyGPVRWUPWBDRCAN-UHFFFAOYSA-N
XLogP2.30
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid (CID 64622476) is 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid is O=C(O)c1nnc2ccccc2c1NCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid?
The InChIKey is GPVRWUPWBDRCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c12-11(13,14)5-15-8-6-3-1-2-4-7(6)16-17-9(8)10(18)19/h1-4H,5H2,(H,15,16)(H,18,19).
What are the key properties of 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid?
4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid has a molecular weight of 271.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).