1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid

C13H12BrFN2O2 — CID 107532773

IUPAC1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
SMILESN#Cc1ccc(N2CCC(C(=O)O)CC2)c(F)c1Br
InChIInChI=1S/C13H12BrFN2O2/c14-11-9(7-16)1-2-10(12(11)15)17-5-3-8(4-6-17)13(18)19/h1-2,8H,3-6H2,(H,18,19)
InChIKeyDDQSRNSULMNHPZ-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.76
Rot. Bonds2

About 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid

1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid (PubChem CID 107532773) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
PubChem CID107532773
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
SMILESN#Cc1ccc(N2CCC(C(=O)O)CC2)c(F)c1Br
InChIInChI=1S/C13H12BrFN2O2/c14-11-9(7-16)1-2-10(12(11)15)17-5-3-8(4-6-17)13(18)19/h1-2,8H,3-6H2,(H,18,19)
InChIKeyDDQSRNSULMNHPZ-UHFFFAOYSA-N
XLogP2.76
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
3-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 107532828
1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
CID 107532839
4-(3-aminopyrrolidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537637
2-bromo-3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 107537748
4-[(3R)-3-aminopiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537790
2-bromo-3-fluoro-4-(3-formylpiperidin-1-yl)benzonitrile
CID 107539895
4-(3-aminoazetidin-1-yl)-2-bromo-3-fluorobenzonitrile
CID 107537698
2-bromo-3-fluoro-4-(1,4-oxazepan-4-yl)benzonitrile
CID 107533633
methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
CID 107539680
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid (CID 107532773) is 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid is N#Cc1ccc(N2CCC(C(=O)O)CC2)c(F)c1Br.
What is the InChIKey of 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid?
The InChIKey is DDQSRNSULMNHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-11-9(7-16)1-2-10(12(11)15)17-5-3-8(4-6-17)13(18)19/h1-2,8H,3-6H2,(H,18,19).
What are the key properties of 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid?
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid has a molecular weight of 327.15 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 107532773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).