2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile

C14H16BrFN2O — CID 107534127

IUPAC2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
SMILESCOC1CN(c2ccc(C#N)c(Br)c2F)CCC1C
InChIInChI=1S/C14H16BrFN2O/c1-9-5-6-18(8-12(9)19-2)11-4-3-10(7-17)13(15)14(11)16/h3-4,9,12H,5-6,8H2,1-2H3
InChIKeyVDEWWBWSZKZEAN-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.32
Rot. Bonds2

About 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile

2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile (PubChem CID 107534127) has the molecular formula C14H16BrFN2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
PubChem CID107534127
Molecular FormulaC14H16BrFN2O
Molecular Weight327.20 g/mol
Exact Mass326.04
IUPAC Name2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
SMILESCOC1CN(c2ccc(C#N)c(Br)c2F)CCC1C
InChIInChI=1S/C14H16BrFN2O/c1-9-5-6-18(8-12(9)19-2)11-4-3-10(7-17)13(15)14(11)16/h3-4,9,12H,5-6,8H2,1-2H3
InChIKeyVDEWWBWSZKZEAN-UHFFFAOYSA-N
XLogP3.32
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanamine
CID 107532524
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 107535472
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
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
CID 107539895
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 107533687

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile (CID 107534127) is 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile is COC1CN(c2ccc(C#N)c(Br)c2F)CCC1C.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile?
The InChIKey is VDEWWBWSZKZEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O/c1-9-5-6-18(8-12(9)19-2)11-4-3-10(7-17)13(15)14(11)16/h3-4,9,12H,5-6,8H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile?
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile has a molecular weight of 327.20 g/mol, XLogP of 3.32, 2 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-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 107534127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).