4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile

C14H17BrFN3 — CID 107537662

IUPAC4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
SMILESCC(N)C1CCCCN1c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H17BrFN3/c1-9(18)11-4-2-3-7-19(11)12-6-5-10(8-17)13(15)14(12)16/h5-6,9,11H,2-4,7,18H2,1H3
InChIKeyFWKNSVMMBBAHLD-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.17
Rot. Bonds2

About 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile

4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile (PubChem CID 107537662) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
PubChem CID107537662
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
SMILESCC(N)C1CCCCN1c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H17BrFN3/c1-9(18)11-4-2-3-7-19(11)12-6-5-10(8-17)13(15)14(12)16/h5-6,9,11H,2-4,7,18H2,1H3
InChIKeyFWKNSVMMBBAHLD-UHFFFAOYSA-N
XLogP3.17
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537688
methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
CID 107539680
2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile
CID 107533586
3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 104719974
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 107534116
2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 107533839
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835271
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile (CID 107537662) is 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile is CC(N)C1CCCCN1c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
The InChIKey is FWKNSVMMBBAHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-9(18)11-4-2-3-7-19(11)12-6-5-10(8-17)13(15)14(12)16/h5-6,9,11H,2-4,7,18H2,1H3.
What are the key properties of 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile?
4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile has a molecular weight of 326.21 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107537662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).