2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile

C14H16BrFN2 — CID 107533586

IUPAC2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile
SMILESCC1CCN(c2ccc(C#N)c(Br)c2F)C(C)C1
InChIInChI=1S/C14H16BrFN2/c1-9-5-6-18(10(2)7-9)12-4-3-11(8-17)13(15)14(12)16/h3-4,9-10H,5-7H2,1-2H3
InChIKeyFVWLXVDYEKKQMY-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.08
Rot. Bonds1

About 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile

2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile (PubChem CID 107533586) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile
PubChem CID107533586
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile
SMILESCC1CCN(c2ccc(C#N)c(Br)c2F)C(C)C1
InChIInChI=1S/C14H16BrFN2/c1-9-5-6-18(10(2)7-9)12-4-3-11(8-17)13(15)14(12)16/h3-4,9-10H,5-7H2,1-2H3
InChIKeyFVWLXVDYEKKQMY-UHFFFAOYSA-N
XLogP4.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile
CID 113295669
2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile
CID 107533240
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537688
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537662
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile (CID 107533586) is 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile is CC1CCN(c2ccc(C#N)c(Br)c2F)C(C)C1.
What is the InChIKey of 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile?
The InChIKey is FVWLXVDYEKKQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c1-9-5-6-18(10(2)7-9)12-4-3-11(8-17)13(15)14(12)16/h3-4,9-10H,5-7H2,1-2H3.
What are the key properties of 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile?
2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile has a molecular weight of 311.20 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 107533586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).