2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile

C13H12BrFN2O — CID 107539895

IUPAC2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(C=O)C2)c(F)c1Br
InChIInChI=1S/C13H12BrFN2O/c14-12-10(6-16)3-4-11(13(12)15)17-5-1-2-9(7-17)8-18/h3-4,8-9H,1-2,5,7H2
InChIKeyAWFBWFHBBJZTNM-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.88
Rot. Bonds2

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

2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile (PubChem CID 107539895) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
PubChem CID107539895
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC(C=O)C2)c(F)c1Br
InChIInChI=1S/C13H12BrFN2O/c14-12-10(6-16)3-4-11(13(12)15)17-5-1-2-9(7-17)8-18/h3-4,8-9H,1-2,5,7H2
InChIKeyAWFBWFHBBJZTNM-UHFFFAOYSA-N
XLogP2.88
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
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
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773
2-bromo-3-fluoro-4-(3-oxopiperidin-1-yl)benzonitrile
CID 107535741
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
CID 107533633
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-3-fluorobenzonitrile
CID 107533687
1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde
CID 113326042
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile (CID 107539895) is 2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile is N#Cc1ccc(N2CCCC(C=O)C2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile?
The InChIKey is AWFBWFHBBJZTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c14-12-10(6-16)3-4-11(13(12)15)17-5-1-2-9(7-17)8-18/h3-4,8-9H,1-2,5,7H2.
What are the key properties of 2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile?
2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile has a molecular weight of 311.15 g/mol, XLogP of 2.88, 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-formylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 107539895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).