4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one

C18H14BrF4N3O — CID 166548419

IUPAC4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one
SMILESCCn1c(=O)nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21
InChIInChI=1S/C18H14BrF4N3O/c1-2-25-14-5-3-4-13(21)16(14)17(24-18(25)27)26(9-15(22)23)12-7-10(19)6-11(20)8-12/h3-8,15H,2,9H2,1H3
InChIKeyCVJXMXHSZHSPFU-UHFFFAOYSA-N
MW444.23 g/mol
LogP4.86
Rot. Bonds5

About 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one

4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one (PubChem CID 166548419) has the molecular formula C18H14BrF4N3O and a molecular weight of 444.23 g/mol. Its IUPAC name is 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one.

Molecular Properties

Compound Name4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one
PubChem CID166548419
Molecular FormulaC18H14BrF4N3O
Molecular Weight444.23 g/mol
Exact Mass443.03
IUPAC Name4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one
SMILESCCn1c(=O)nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21
InChIInChI=1S/C18H14BrF4N3O/c1-2-25-14-5-3-4-13(21)16(14)17(24-18(25)27)26(9-15(22)23)12-7-10(19)6-11(20)8-12/h3-8,15H,2,9H2,1H3
InChIKeyCVJXMXHSZHSPFU-UHFFFAOYSA-N
XLogP4.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one?
The IUPAC name of 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one (CID 166548419) is 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one.
What is the SMILES notation for 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one?
The canonical SMILES for 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one is CCn1c(=O)nc(N(CC(F)F)c2cc(F)cc(Br)c2)c2c(F)cccc21.
What is the InChIKey of 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one?
The InChIKey is CVJXMXHSZHSPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF4N3O/c1-2-25-14-5-3-4-13(21)16(14)17(24-18(25)27)26(9-15(22)23)12-7-10(19)6-11(20)8-12/h3-8,15H,2,9H2,1H3.
What are the key properties of 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one?
4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one has a molecular weight of 444.23 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-N-(2,2-difluoroethyl)-5-fluoroanilino]-1-ethyl-5-fluoroquinazolin-2-one is sourced from PubChem (CID 166548419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).