4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile

C15H8BrFN4 — CID 121439556

IUPAC4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc3cc(F)cc(Br)c3n2)cc1
InChIInChI=1S/C15H8BrFN4/c16-13-6-11(17)5-10-8-19-15(21-14(10)13)20-12-3-1-9(7-18)2-4-12/h1-6,8H,(H,19,20,21)
InChIKeyXNCALRAINOQXMY-UHFFFAOYSA-N
MW343.16 g/mol
LogP4.15
Rot. Bonds2

About 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile

4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile (PubChem CID 121439556) has the molecular formula C15H8BrFN4 and a molecular weight of 343.16 g/mol. Its IUPAC name is 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile
PubChem CID121439556
Molecular FormulaC15H8BrFN4
Molecular Weight343.16 g/mol
Exact Mass341.99
IUPAC Name4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc3cc(F)cc(Br)c3n2)cc1
InChIInChI=1S/C15H8BrFN4/c16-13-6-11(17)5-10-8-19-15(21-14(10)13)20-12-3-1-9(7-18)2-4-12/h1-6,8H,(H,19,20,21)
InChIKeyXNCALRAINOQXMY-UHFFFAOYSA-N
XLogP4.15
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile (CID 121439556) is 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2ncc3cc(F)cc(Br)c3n2)cc1.
What is the InChIKey of 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile?
The InChIKey is XNCALRAINOQXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFN4/c16-13-6-11(17)5-10-8-19-15(21-14(10)13)20-12-3-1-9(7-18)2-4-12/h1-6,8H,(H,19,20,21).
What are the key properties of 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile?
4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile has a molecular weight of 343.16 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-bromo-6-fluoroquinazolin-2-yl)amino]benzonitrile is sourced from PubChem (CID 121439556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).