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

C13H15BrFN3 — CID 107533299

IUPAC2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
SMILESCN1CCCC(Nc2ccc(C#N)c(Br)c2F)C1
InChIInChI=1S/C13H15BrFN3/c1-18-6-2-3-10(8-18)17-11-5-4-9(7-16)12(14)13(11)15/h4-5,10,17H,2-3,6,8H2,1H3
InChIKeyHKJRNSWELZTZHL-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.97
Rot. Bonds2

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

2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile (PubChem CID 107533299) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
PubChem CID107533299
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
SMILESCN1CCCC(Nc2ccc(C#N)c(Br)c2F)C1
InChIInChI=1S/C13H15BrFN3/c1-18-6-2-3-10(8-18)17-11-5-4-9(7-16)12(14)13(11)15/h4-5,10,17H,2-3,6,8H2,1H3
InChIKeyHKJRNSWELZTZHL-UHFFFAOYSA-N
XLogP2.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile (CID 107533299) is 2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile is CN1CCCC(Nc2ccc(C#N)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile?
The InChIKey is HKJRNSWELZTZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-18-6-2-3-10(8-18)17-11-5-4-9(7-16)12(14)13(11)15/h4-5,10,17H,2-3,6,8H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile?
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile has a molecular weight of 312.19 g/mol, XLogP of 2.97, 2 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-[(1-methylpiperidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 107533299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).