7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline

C16H10BrF3N2O — CID 86687452

IUPAC7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline
SMILESCOc1cc(C(F)(F)F)ccc1-c1ncnc2cc(Br)ccc12
InChIInChI=1S/C16H10BrF3N2O/c1-23-14-6-9(16(18,19)20)2-4-12(14)15-11-5-3-10(17)7-13(11)21-8-22-15/h2-8H,1H3
InChIKeyITWMGBGYGWWVKQ-UHFFFAOYSA-N
MW383.17 g/mol
LogP5.09
Rot. Bonds2

About 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline

7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline (PubChem CID 86687452) has the molecular formula C16H10BrF3N2O and a molecular weight of 383.17 g/mol. Its IUPAC name is 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline.

Molecular Properties

Compound Name7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline
PubChem CID86687452
Molecular FormulaC16H10BrF3N2O
Molecular Weight383.17 g/mol
Exact Mass381.99
IUPAC Name7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline
SMILESCOc1cc(C(F)(F)F)ccc1-c1ncnc2cc(Br)ccc12
InChIInChI=1S/C16H10BrF3N2O/c1-23-14-6-9(16(18,19)20)2-4-12(14)15-11-5-3-10(17)7-13(11)21-8-22-15/h2-8H,1H3
InChIKeyITWMGBGYGWWVKQ-UHFFFAOYSA-N
XLogP5.09
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.17
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline?
The IUPAC name of 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline (CID 86687452) is 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline.
What is the SMILES notation for 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline?
The canonical SMILES for 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline is COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline?
The InChIKey is ITWMGBGYGWWVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O/c1-23-14-6-9(16(18,19)20)2-4-12(14)15-11-5-3-10(17)7-13(11)21-8-22-15/h2-8H,1H3.
What are the key properties of 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline?
7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline has a molecular weight of 383.17 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline is sourced from PubChem (CID 86687452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).