3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid

C9H13F2NO2 — CID 88978017

IUPAC3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCCNC1
InChIInChI=1S/C9H13F2NO2/c1-2-9(10,11)8(7(13)14)4-3-5-12-6-8/h2,12H,1,3-6H2,(H,13,14)
InChIKeyPRUPYBQHUZXADG-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.26
Rot. Bonds3

About 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid

3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid (PubChem CID 88978017) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid
PubChem CID88978017
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid
SMILESC=CC(F)(F)C1(C(=O)O)CCCNC1
InChIInChI=1S/C9H13F2NO2/c1-2-9(10,11)8(7(13)14)4-3-5-12-6-8/h2,12H,1,3-6H2,(H,13,14)
InChIKeyPRUPYBQHUZXADG-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid (CID 88978017) is 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid is C=CC(F)(F)C1(C(=O)O)CCCNC1.
What is the InChIKey of 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is PRUPYBQHUZXADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-2-9(10,11)8(7(13)14)4-3-5-12-6-8/h2,12H,1,3-6H2,(H,13,14).
What are the key properties of 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid?
3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 205.20 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroprop-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 88978017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).