2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile

C14H17BrFN3 — CID 107533663

IUPAC2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
SMILESCN(CCN1CCCC1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H17BrFN3/c1-18(8-9-19-6-2-3-7-19)12-5-4-11(10-17)13(15)14(12)16/h4-5H,2-3,6-9H2,1H3
InChIKeyVQCZQJYRIQXAPD-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.99
Rot. Bonds4

About 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile

2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile (PubChem CID 107533663) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
PubChem CID107533663
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
SMILESCN(CCN1CCCC1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H17BrFN3/c1-18(8-9-19-6-2-3-7-19)12-5-4-11(10-17)13(15)14(12)16/h4-5H,2-3,6-9H2,1H3
InChIKeyVQCZQJYRIQXAPD-UHFFFAOYSA-N
XLogP2.99
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 114890672
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 107533623
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
2-chloro-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55161481
2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533312
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 107533248
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile (CID 107533663) is 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile is CN(CCN1CCCC1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile?
The InChIKey is VQCZQJYRIQXAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-18(8-9-19-6-2-3-7-19)12-5-4-11(10-17)13(15)14(12)16/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile?
2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile has a molecular weight of 326.21 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile is sourced from PubChem (CID 107533663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).