2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one

C16H7BrF6N2O — CID 137108929

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C16H7BrF6N2O/c17-9-5-7(4-8(6-9)15(18,19)20)13-24-12-10(14(26)25-13)2-1-3-11(12)16(21,22)23/h1-6H,(H,24,25,26)
InChIKeyHPZWAPWWZVREEC-UHFFFAOYSA-N
MW437.14 g/mol
LogP5.39
Rot. Bonds1

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 137108929) has the molecular formula C16H7BrF6N2O and a molecular weight of 437.14 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID137108929
Molecular FormulaC16H7BrF6N2O
Molecular Weight437.14 g/mol
Exact Mass435.96
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C16H7BrF6N2O/c17-9-5-7(4-8(6-9)15(18,19)20)13-24-12-10(14(26)25-13)2-1-3-11(12)16(21,22)23/h1-6H,(H,24,25,26)
InChIKeyHPZWAPWWZVREEC-UHFFFAOYSA-N
XLogP5.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.14
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one (CID 137108929) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(Br)cc(C(F)(F)F)c2)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is HPZWAPWWZVREEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrF6N2O/c17-9-5-7(4-8(6-9)15(18,19)20)13-24-12-10(14(26)25-13)2-1-3-11(12)16(21,22)23/h1-6H,(H,24,25,26).
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one?
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 437.14 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 137108929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).