2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C11H11F3N2O2 — CID 81423907

IUPAC2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(CC(F)(F)F)ncc2C1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)4-9-15-5-7-3-6(10(17)18)1-2-8(7)16-9/h5-6H,1-4H2,(H,17,18)
InChIKeyAHXMIBDTVZYGOX-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.77
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81423907) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81423907
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(CC(F)(F)F)ncc2C1
InChIInChI=1S/C11H11F3N2O2/c12-11(13,14)4-9-15-5-7-3-6(10(17)18)1-2-8(7)16-9/h5-6H,1-4H2,(H,17,18)
InChIKeyAHXMIBDTVZYGOX-UHFFFAOYSA-N
XLogP1.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81423907) is 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is O=C(O)C1CCc2nc(CC(F)(F)F)ncc2C1.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is AHXMIBDTVZYGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c12-11(13,14)4-9-15-5-7-3-6(10(17)18)1-2-8(7)16-9/h5-6H,1-4H2,(H,17,18).
What are the key properties of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 260.21 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81423907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).