2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile

C14H12F2N4 — CID 59496426

IUPAC2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile
SMILESCC(N)c1ncc(Nc2ccc(F)cc2C#N)cc1F
InChIInChI=1S/C14H12F2N4/c1-8(18)14-12(16)5-11(7-19-14)20-13-3-2-10(15)4-9(13)6-17/h2-5,7-8,20H,18H2,1H3
InChIKeyBCGRKDQTLMVZDE-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.99
Rot. Bonds3

About 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile

2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile (PubChem CID 59496426) has the molecular formula C14H12F2N4 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile
PubChem CID59496426
Molecular FormulaC14H12F2N4
Molecular Weight274.27 g/mol
Exact Mass274.10
IUPAC Name2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile
SMILESCC(N)c1ncc(Nc2ccc(F)cc2C#N)cc1F
InChIInChI=1S/C14H12F2N4/c1-8(18)14-12(16)5-11(7-19-14)20-13-3-2-10(15)4-9(13)6-17/h2-5,7-8,20H,18H2,1H3
InChIKeyBCGRKDQTLMVZDE-UHFFFAOYSA-N
XLogP2.99
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluoroanilino)-5-fluorobenzonitrile
CID 63668514
2-(4-aminoanilino)-5-fluorobenzonitrile
CID 63672563
5-fluoro-2-[[2-(methylamino)-4-pyridinyl]amino]benzonitrile
CID 113368000
2-[(3-aminopyrazin-2-yl)amino]-5-fluorobenzonitrile
CID 102987010
5-amino-6-(2-cyano-4-fluoroanilino)pyridine-3-carbonitrile
CID 103468902
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82684581
5-fluoro-2-[(6-hydrazinyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 82682481
5-fluoro-2-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644805
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
2-(4-chloro-2-fluoroanilino)-5-fluorobenzonitrile
CID 63669042

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile (CID 59496426) is 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile is CC(N)c1ncc(Nc2ccc(F)cc2C#N)cc1F.
What is the InChIKey of 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile?
The InChIKey is BCGRKDQTLMVZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4/c1-8(18)14-12(16)5-11(7-19-14)20-13-3-2-10(15)4-9(13)6-17/h2-5,7-8,20H,18H2,1H3.
What are the key properties of 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile?
2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile has a molecular weight of 274.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1-aminoethyl)-5-fluoro-3-pyridinyl]amino]-5-fluorobenzonitrile is sourced from PubChem (CID 59496426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).