4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid

C13H11F3N2O3 — CID 82781639

IUPAC4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(OCCCC(F)(F)F)c2ccccc2n1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)6-3-7-21-11-8-4-1-2-5-9(8)17-10(18-11)12(19)20/h1-2,4-5H,3,6-7H2,(H,19,20)
InChIKeyYYWHOZAWERIMIJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.05
Rot. Bonds5

About 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid

4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid (PubChem CID 82781639) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid
PubChem CID82781639
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid
SMILESO=C(O)c1nc(OCCCC(F)(F)F)c2ccccc2n1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)6-3-7-21-11-8-4-1-2-5-9(8)17-10(18-11)12(19)20/h1-2,4-5H,3,6-7H2,(H,19,20)
InChIKeyYYWHOZAWERIMIJ-UHFFFAOYSA-N
XLogP3.05
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid?
The IUPAC name of 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid (CID 82781639) is 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid is O=C(O)c1nc(OCCCC(F)(F)F)c2ccccc2n1.
What is the InChIKey of 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid?
The InChIKey is YYWHOZAWERIMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)6-3-7-21-11-8-4-1-2-5-9(8)17-10(18-11)12(19)20/h1-2,4-5H,3,6-7H2,(H,19,20).
What are the key properties of 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid?
4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid has a molecular weight of 300.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutoxy)quinazoline-2-carboxylic acid is sourced from PubChem (CID 82781639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).