2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one

C10H6BrF3N2O2 — CID 160922311

IUPAC2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCOc1ccc(C(F)(F)F)c2c(=O)[nH]c(Br)nc12
InChIInChI=1S/C10H6BrF3N2O2/c1-18-5-3-2-4(10(12,13)14)6-7(5)15-9(11)16-8(6)17/h2-3H,1H3,(H,15,16,17)
InChIKeySSEOJWSRVZXRGL-UHFFFAOYSA-N
MW323.07 g/mol
LogP2.71
Rot. Bonds1

About 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one

2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 160922311) has the molecular formula C10H6BrF3N2O2 and a molecular weight of 323.07 g/mol. Its IUPAC name is 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID160922311
Molecular FormulaC10H6BrF3N2O2
Molecular Weight323.07 g/mol
Exact Mass321.96
IUPAC Name2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCOc1ccc(C(F)(F)F)c2c(=O)[nH]c(Br)nc12
InChIInChI=1S/C10H6BrF3N2O2/c1-18-5-3-2-4(10(12,13)14)6-7(5)15-9(11)16-8(6)17/h2-3H,1H3,(H,15,16,17)
InChIKeySSEOJWSRVZXRGL-UHFFFAOYSA-N
XLogP2.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.07
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-8-methoxy-5-methyl-3H-quinazolin-4-one
CID 137009972
6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097192
2-bromo-6,7-dimethoxy-3H-quinazolin-4-one
CID 163409774
3-acetyl-8-methoxy-4-(2-methylpropylamino)-5-(trifluoromethyl)-1H-quinolin-2-one
CID 19926922
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
3-methoxy-6-(trifluoromethyl)benzene-1,2-diol
CID 84675773
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
[2-bromo-6-methoxy-3-(trifluoromethyl)phenyl]methanamine
CID 171019511
4-bromo-5-methoxy-1H-benzimidazol-2-amine
CID 118526223
4-(2,5-dimethoxyphenyl)-5-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 70271805
1-(2-methoxyphenyl)-7-(4-methylphenyl)-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090472
11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 176994817

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one (CID 160922311) is 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one is COc1ccc(C(F)(F)F)c2c(=O)[nH]c(Br)nc12.
What is the InChIKey of 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is SSEOJWSRVZXRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2O2/c1-18-5-3-2-4(10(12,13)14)6-7(5)15-9(11)16-8(6)17/h2-3H,1H3,(H,15,16,17).
What are the key properties of 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one?
2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 323.07 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 160922311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).