2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid

C9H13F2NO2 — CID 164648509

IUPAC2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C9H13F2NO2/c1-7(8(13)14)6-12-4-2-9(10,11)3-5-12/h1-6H2,(H,13,14)
InChIKeyLZNKDPLGSRLYGP-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.36
Rot. Bonds3

About 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid

2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid (PubChem CID 164648509) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid
PubChem CID164648509
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Name2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C9H13F2NO2/c1-7(8(13)14)6-12-4-2-9(10,11)3-5-12/h1-6H2,(H,13,14)
InChIKeyLZNKDPLGSRLYGP-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid (CID 164648509) is 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid is C=C(CN1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is LZNKDPLGSRLYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-7(8(13)14)6-12-4-2-9(10,11)3-5-12/h1-6H2,(H,13,14).
What are the key properties of 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid?
2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 205.20 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluoropiperidin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 164648509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).