2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile

C16H21BrFN3 — CID 107537807

IUPAC2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CC1CCCCN1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C16H21BrFN3/c1-11(2)21(10-13-5-3-4-8-20-13)14-7-6-12(9-19)15(17)16(14)18/h6-7,11,13,20H,3-5,8,10H2,1-2H3
InChIKeyJQTURQVACSXXOA-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.82
Rot. Bonds4

About 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile

2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile (PubChem CID 107537807) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile
PubChem CID107537807
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CC1CCCCN1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C16H21BrFN3/c1-11(2)21(10-13-5-3-4-8-20-13)14-7-6-12(9-19)15(17)16(14)18/h6-7,11,13,20H,3-5,8,10H2,1-2H3
InChIKeyJQTURQVACSXXOA-UHFFFAOYSA-N
XLogP3.82
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 107537803
3-[piperidin-2-ylmethyl(propan-2-yl)amino]pyridazine-4-carbonitrile
CID 106641449
3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 107111521
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
2-[piperidin-2-ylmethyl(propan-2-yl)amino]pyrimidine-4-carbonitrile
CID 107552788
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
3-[piperidin-2-ylmethyl(propan-2-yl)amino]pyrazine-2-carbonitrile
CID 106641480
2-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-4-fluorobenzonitrile
CID 106632757
4-bromo-2-[piperidin-2-ylmethyl(propan-2-yl)amino]benzamide
CID 106641422
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813
2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
CID 107533456

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile (CID 107537807) is 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile is CC(C)N(CC1CCCCN1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is JQTURQVACSXXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-11(2)21(10-13-5-3-4-8-20-13)14-7-6-12(9-19)15(17)16(14)18/h6-7,11,13,20H,3-5,8,10H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile?
2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile has a molecular weight of 354.27 g/mol, XLogP of 3.82, 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-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 107537807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).