2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one

C15H8F5N3O — CID 162646842

IUPAC2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2cc(F)cc(F)c2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C15H8F5N3O/c16-8-4-9(17)6-10(5-8)21-14-22-12-3-7(15(18,19)20)1-2-11(12)13(24)23-14/h1-6H,(H2,21,22,23,24)
InChIKeyGBXIQPNIVHXZBH-UHFFFAOYSA-N
MW341.24 g/mol
LogP3.96
Rot. Bonds2

About 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one

2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 162646842) has the molecular formula C15H8F5N3O and a molecular weight of 341.24 g/mol. Its IUPAC name is 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID162646842
Molecular FormulaC15H8F5N3O
Molecular Weight341.24 g/mol
Exact Mass341.06
IUPAC Name2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(Nc2cc(F)cc(F)c2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C15H8F5N3O/c16-8-4-9(17)6-10(5-8)21-14-22-12-3-7(15(18,19)20)1-2-11(12)13(24)23-14/h1-6H,(H2,21,22,23,24)
InChIKeyGBXIQPNIVHXZBH-UHFFFAOYSA-N
XLogP3.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-Diaminoquinazolin-4-ol
CID 135413405
2-[4-(Trifluoromethyl)phenyl]-3h-Quinazolin-4-One
CID 135566970
2-amino-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1517275
2-(3,4-dimethylanilino)-4(3H)-quinazolinone
CID 135439662
2-(3,5-dimethylanilino)-4(3H)-quinazolinone
CID 135439663
3-phenyl-2-(trifluoromethyl)quinazolin-4(3H)-one
CID 667541
2-Methyl-3-(3-trifluoromethyl-phenyl)-3H-quinazolin-4-one
CID 63711
7-(Trifluoromethyl)quinazolin-4-ol
CID 135742245
3-amino-1-(4-methylphenyl)-1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol
CID 4859633
2-Anilino-6-(4-fluorophenyl)-3,8-dihydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137010091
2-(3,5-dichloroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 162645255
2-(Phenylamino)-4(3H)-quinazolinone
CID 135456660

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 162646842) is 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]c(Nc2cc(F)cc(F)c2)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is GBXIQPNIVHXZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5N3O/c16-8-4-9(17)6-10(5-8)21-14-22-12-3-7(15(18,19)20)1-2-11(12)13(24)23-14/h1-6H,(H2,21,22,23,24).
What are the key properties of 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 341.24 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoroanilino)-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 162646842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).