6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline

C16H10BrF3N2O2 — CID 86946168

IUPAC6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline
SMILESFC(F)(F)COc1ccccc1Oc1ncnc2ccc(Br)cc12
InChIInChI=1S/C16H10BrF3N2O2/c17-10-5-6-12-11(7-10)15(22-9-21-12)24-14-4-2-1-3-13(14)23-8-16(18,19)20/h1-7,9H,8H2
InChIKeyBIYBHNXJDPLVKV-UHFFFAOYSA-N
MW399.17 g/mol
LogP5.13
Rot. Bonds4

About 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline

6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline (PubChem CID 86946168) has the molecular formula C16H10BrF3N2O2 and a molecular weight of 399.17 g/mol. Its IUPAC name is 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline.

Molecular Properties

Compound Name6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline
PubChem CID86946168
Molecular FormulaC16H10BrF3N2O2
Molecular Weight399.17 g/mol
Exact Mass397.99
IUPAC Name6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline
SMILESFC(F)(F)COc1ccccc1Oc1ncnc2ccc(Br)cc12
InChIInChI=1S/C16H10BrF3N2O2/c17-10-5-6-12-11(7-10)15(22-9-21-12)24-14-4-2-1-3-13(14)23-8-16(18,19)20/h1-7,9H,8H2
InChIKeyBIYBHNXJDPLVKV-UHFFFAOYSA-N
XLogP5.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.17
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline?
The IUPAC name of 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline (CID 86946168) is 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline.
What is the SMILES notation for 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline?
The canonical SMILES for 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline is FC(F)(F)COc1ccccc1Oc1ncnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline?
The InChIKey is BIYBHNXJDPLVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O2/c17-10-5-6-12-11(7-10)15(22-9-21-12)24-14-4-2-1-3-13(14)23-8-16(18,19)20/h1-7,9H,8H2.
What are the key properties of 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline?
6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline has a molecular weight of 399.17 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[2-(2,2,2-trifluoroethoxy)phenoxy]quinazoline is sourced from PubChem (CID 86946168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).