2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile

C16H21BrFN3 — CID 107537803

IUPAC2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCC(C)CN(CC1CCCN1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C16H21BrFN3/c1-11(2)9-21(10-13-4-3-7-20-13)14-6-5-12(8-19)15(17)16(14)18/h5-6,11,13,20H,3-4,7,9-10H2,1-2H3
InChIKeyIWDFGIMRVQODMD-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.67
Rot. Bonds5

About 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile

2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile (PubChem CID 107537803) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
PubChem CID107537803
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCC(C)CN(CC1CCCN1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C16H21BrFN3/c1-11(2)9-21(10-13-4-3-7-20-13)14-6-5-12(8-19)15(17)16(14)18/h5-6,11,13,20H,3-4,7,9-10H2,1-2H3
InChIKeyIWDFGIMRVQODMD-UHFFFAOYSA-N
XLogP3.67
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile
CID 107537807
6-methyl-2-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 106620667
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813
N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106620669
4-methyl-N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620616
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641
2-methyl-6-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]pyridine-4-carbonitrile
CID 106620650
N-(2-methylpropyl)-2-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-3-amine
CID 106620644
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
3,6-dichloro-N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)pyridazin-4-amine
CID 106620751
N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)quinolin-4-amine
CID 106620738
N-[(2-bromo-4-fluorophenyl)methyl]-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106617279

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile (CID 107537803) is 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile is CC(C)CN(CC1CCCN1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The InChIKey is IWDFGIMRVQODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-11(2)9-21(10-13-4-3-7-20-13)14-6-5-12(8-19)15(17)16(14)18/h5-6,11,13,20H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
2-bromo-3-fluoro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile has a molecular weight of 354.27 g/mol, XLogP of 3.67, 5 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-methylpropyl(pyrrolidin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 107537803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).