2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile

C15H19BrFN3 — CID 107534092

IUPAC2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCN1CCC(CCNc2ccc(C#N)c(Br)c2F)CC1
InChIInChI=1S/C15H19BrFN3/c1-20-8-5-11(6-9-20)4-7-19-13-3-2-12(10-18)14(16)15(13)17/h2-3,11,19H,4-9H2,1H3
InChIKeyABDLXAJIJVCCHS-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.60
Rot. Bonds4

About 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile

2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile (PubChem CID 107534092) has the molecular formula C15H19BrFN3 and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
PubChem CID107534092
Molecular FormulaC15H19BrFN3
Molecular Weight340.24 g/mol
Exact Mass339.07
IUPAC Name2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCN1CCC(CCNc2ccc(C#N)c(Br)c2F)CC1
InChIInChI=1S/C15H19BrFN3/c1-20-8-5-11(6-9-20)4-7-19-13-3-2-12(10-18)14(16)15(13)17/h2-3,11,19H,4-9H2,1H3
InChIKeyABDLXAJIJVCCHS-UHFFFAOYSA-N
XLogP3.60
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
CID 107537618
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile
CID 114901692
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514963
2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107533700

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile (CID 107534092) is 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile is CN1CCC(CCNc2ccc(C#N)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile?
The InChIKey is ABDLXAJIJVCCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3/c1-20-8-5-11(6-9-20)4-7-19-13-3-2-12(10-18)14(16)15(13)17/h2-3,11,19H,4-9H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile?
2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile has a molecular weight of 340.24 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107534092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).