2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol

C17H13F3N2O2 — CID 53385790

IUPAC2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol
SMILESCOc1ccc(C(O)(c2ncnc3ccccc23)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2/c1-24-12-8-6-11(7-9-12)16(23,17(18,19)20)15-13-4-2-3-5-14(13)21-10-22-15/h2-10,23H,1H3
InChIKeyKWEULPYDGSWHMY-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.44
Rot. Bonds3

About 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol

2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol (PubChem CID 53385790) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol
PubChem CID53385790
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol
SMILESCOc1ccc(C(O)(c2ncnc3ccccc23)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2/c1-24-12-8-6-11(7-9-12)16(23,17(18,19)20)15-13-4-2-3-5-14(13)21-10-22-15/h2-10,23H,1H3
InChIKeyKWEULPYDGSWHMY-UHFFFAOYSA-N
XLogP3.44
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol?
The IUPAC name of 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol (CID 53385790) is 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol is COc1ccc(C(O)(c2ncnc3ccccc23)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol?
The InChIKey is KWEULPYDGSWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c1-24-12-8-6-11(7-9-12)16(23,17(18,19)20)15-13-4-2-3-5-14(13)21-10-22-15/h2-10,23H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol?
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol has a molecular weight of 334.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methoxyphenyl)-1-quinazolin-4-ylethanol is sourced from PubChem (CID 53385790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).