4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid

C7H11BrFNO2 — CID 161175898

IUPAC4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(CBr)CC1
InChIInChI=1S/C7H11BrFNO2/c8-5-7(9)1-3-10(4-2-7)6(11)12/h1-5H2,(H,11,12)
InChIKeyURUOFFIAUNYRSQ-UHFFFAOYSA-N
MW240.07 g/mol
LogP1.86
Rot. Bonds1

About 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid

4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid (PubChem CID 161175898) has the molecular formula C7H11BrFNO2 and a molecular weight of 240.07 g/mol. Its IUPAC name is 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid
PubChem CID161175898
Molecular FormulaC7H11BrFNO2
Molecular Weight240.07 g/mol
Exact Mass239.00
IUPAC Name4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(CBr)CC1
InChIInChI=1S/C7H11BrFNO2/c8-5-7(9)1-3-10(4-2-7)6(11)12/h1-5H2,(H,11,12)
InChIKeyURUOFFIAUNYRSQ-UHFFFAOYSA-N
XLogP1.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 170164780
4-deuteriooxycarbonyl-4-fluoropiperidine-1-carboxylic acid
CID 175765510
4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid
CID 91615874
1-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 175321158
4-hydroxy-4-methylpiperidine-1-carboxylic acid
CID 22507740
4-(aminomethyl)-4-(methylamino)piperidine-1-carboxylic acid
CID 174223439
4-(chloromethyl)piperidine-1,4-dicarboxylic acid
CID 123497269
4-methyl-4-sulfanylpiperidine-1-carboxylic acid
CID 134329001
4-(3-aminopropyl)-4-methylpiperidine-1-carboxylic acid
CID 154223183
(3S)-3-(3-aminopropyl)-3-fluoropiperidine-1-carboxylic acid
CID 150512700
2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid
CID 157443652
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid (CID 161175898) is 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid is O=C(O)N1CCC(F)(CBr)CC1.
What is the InChIKey of 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is URUOFFIAUNYRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrFNO2/c8-5-7(9)1-3-10(4-2-7)6(11)12/h1-5H2,(H,11,12).
What are the key properties of 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid?
4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 240.07 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 161175898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).