4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile

C16H11FN4 — CID 91643499

IUPAC4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNc2ncnc3ccccc23)c1
InChIInChI=1S/C16H11FN4/c17-14-6-5-11(8-18)7-12(14)9-19-16-13-3-1-2-4-15(13)20-10-21-16/h1-7,10H,9H2,(H,19,20,21)
InChIKeyZSSGQVJJPXMGGE-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.25
Rot. Bonds3

About 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile

4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile (PubChem CID 91643499) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile
PubChem CID91643499
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNc2ncnc3ccccc23)c1
InChIInChI=1S/C16H11FN4/c17-14-6-5-11(8-18)7-12(14)9-19-16-13-3-1-2-4-15(13)20-10-21-16/h1-7,10H,9H2,(H,19,20,21)
InChIKeyZSSGQVJJPXMGGE-UHFFFAOYSA-N
XLogP3.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile (CID 91643499) is 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile is N#Cc1ccc(F)c(CNc2ncnc3ccccc23)c1.
What is the InChIKey of 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile?
The InChIKey is ZSSGQVJJPXMGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-14-6-5-11(8-18)7-12(14)9-19-16-13-3-1-2-4-15(13)20-10-21-16/h1-7,10H,9H2,(H,19,20,21).
What are the key properties of 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile?
4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile is sourced from PubChem (CID 91643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).