7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one

C9H3BrClF3N2O — CID 136950966

IUPAC7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(Br)c(Cl)c(C(F)(F)F)c12
InChIInChI=1S/C9H3BrClF3N2O/c10-3-1-4-5(8(17)16-2-15-4)6(7(3)11)9(12,13)14/h1-2H,(H,15,16,17)
InChIKeyDTMIIGUOCCTDQP-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.36
Rot. Bonds

About 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one

7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 136950966) has the molecular formula C9H3BrClF3N2O and a molecular weight of 327.49 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID136950966
Molecular FormulaC9H3BrClF3N2O
Molecular Weight327.49 g/mol
Exact Mass325.91
IUPAC Name7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(Br)c(Cl)c(C(F)(F)F)c12
InChIInChI=1S/C9H3BrClF3N2O/c10-3-1-4-5(8(17)16-2-15-4)6(7(3)11)9(12,13)14/h1-2H,(H,15,16,17)
InChIKeyDTMIIGUOCCTDQP-UHFFFAOYSA-N
XLogP3.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one (CID 136950966) is 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]cnc2cc(Br)c(Cl)c(C(F)(F)F)c12.
What is the InChIKey of 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is DTMIIGUOCCTDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClF3N2O/c10-3-1-4-5(8(17)16-2-15-4)6(7(3)11)9(12,13)14/h1-2H,(H,15,16,17).
What are the key properties of 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one?
7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 327.49 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136950966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).