7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile

C16H10BrFN4 — CID 67083939

IUPAC7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)nnc3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C16H10BrFN4/c1-9-2-5-13(12(18)6-9)20-16-11-4-3-10(17)7-14(11)21-22-15(16)8-19/h2-7H,1H3,(H,20,21)
InChIKeyBWLAXUZOUJMXFV-UHFFFAOYSA-N
MW357.19 g/mol
LogP4.46
Rot. Bonds2

About 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile

7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile (PubChem CID 67083939) has the molecular formula C16H10BrFN4 and a molecular weight of 357.19 g/mol. Its IUPAC name is 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile
PubChem CID67083939
Molecular FormulaC16H10BrFN4
Molecular Weight357.19 g/mol
Exact Mass356.01
IUPAC Name7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile
SMILESCc1ccc(Nc2c(C#N)nnc3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C16H10BrFN4/c1-9-2-5-13(12(18)6-9)20-16-11-4-3-10(17)7-14(11)21-22-15(16)8-19/h2-7H,1H3,(H,20,21)
InChIKeyBWLAXUZOUJMXFV-UHFFFAOYSA-N
XLogP4.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile?
The IUPAC name of 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile (CID 67083939) is 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile.
What is the SMILES notation for 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile?
The canonical SMILES for 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile is Cc1ccc(Nc2c(C#N)nnc3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile?
The InChIKey is BWLAXUZOUJMXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4/c1-9-2-5-13(12(18)6-9)20-16-11-4-3-10(17)7-14(11)21-22-15(16)8-19/h2-7H,1H3,(H,20,21).
What are the key properties of 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile?
7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile has a molecular weight of 357.19 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(2-fluoro-4-methylanilino)cinnoline-3-carbonitrile is sourced from PubChem (CID 67083939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).