3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile

C11H6ClFN4 — CID 62684354

IUPAC3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Nc1cccc(Cl)c1F
InChIInChI=1S/C11H6ClFN4/c12-7-2-1-3-8(10(7)13)17-11-9(6-14)15-4-5-16-11/h1-5H,(H,16,17)
InChIKeyRMFVJPUVEOMDDU-UHFFFAOYSA-N
MW248.65 g/mol
LogP2.88
Rot. Bonds2

About 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile

3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile (PubChem CID 62684354) has the molecular formula C11H6ClFN4 and a molecular weight of 248.65 g/mol. Its IUPAC name is 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile
PubChem CID62684354
Molecular FormulaC11H6ClFN4
Molecular Weight248.65 g/mol
Exact Mass248.03
IUPAC Name3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1Nc1cccc(Cl)c1F
InChIInChI=1S/C11H6ClFN4/c12-7-2-1-3-8(10(7)13)17-11-9(6-14)15-4-5-16-11/h1-5H,(H,16,17)
InChIKeyRMFVJPUVEOMDDU-UHFFFAOYSA-N
XLogP2.88
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.65
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile?
The IUPAC name of 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile (CID 62684354) is 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile is N#Cc1nccnc1Nc1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile?
The InChIKey is RMFVJPUVEOMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN4/c12-7-2-1-3-8(10(7)13)17-11-9(6-14)15-4-5-16-11/h1-5H,(H,16,17).
What are the key properties of 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile?
3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile has a molecular weight of 248.65 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluoroanilino)pyrazine-2-carbonitrile is sourced from PubChem (CID 62684354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).