4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one

C16H10BrF4N3O — CID 166548404

IUPAC4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one
SMILESO=c1nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2cc(F)ccc2[nH]1
InChIInChI=1S/C16H10BrF4N3O/c17-8-3-10(19)5-11(4-8)24(7-14(20)21)15-12-6-9(18)1-2-13(12)22-16(25)23-15/h1-6,14H,7H2,(H,22,23,25)
InChIKeyIPGBIMNNHOCLPP-UHFFFAOYSA-N
MW416.17 g/mol
LogP4.37
Rot. Bonds4

About 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one

4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one (PubChem CID 166548404) has the molecular formula C16H10BrF4N3O and a molecular weight of 416.17 g/mol. Its IUPAC name is 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one
PubChem CID166548404
Molecular FormulaC16H10BrF4N3O
Molecular Weight416.17 g/mol
Exact Mass414.99
IUPAC Name4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one
SMILESO=c1nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2cc(F)ccc2[nH]1
InChIInChI=1S/C16H10BrF4N3O/c17-8-3-10(19)5-11(4-8)24(7-14(20)21)15-12-6-9(18)1-2-13(12)22-16(25)23-15/h1-6,14H,7H2,(H,22,23,25)
InChIKeyIPGBIMNNHOCLPP-UHFFFAOYSA-N
XLogP4.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.17
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one?
The IUPAC name of 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one (CID 166548404) is 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one.
What is the SMILES notation for 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one?
The canonical SMILES for 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one is O=c1nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2cc(F)ccc2[nH]1.
What is the InChIKey of 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one?
The InChIKey is IPGBIMNNHOCLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF4N3O/c17-8-3-10(19)5-11(4-8)24(7-14(20)21)15-12-6-9(18)1-2-13(12)22-16(25)23-15/h1-6,14H,7H2,(H,22,23,25).
What are the key properties of 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one?
4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one has a molecular weight of 416.17 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-6-fluoro-1H-quinazolin-2-one is sourced from PubChem (CID 166548404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).