3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid

C16H19F2NO2 — CID 76983668

IUPAC3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
SMILESCC1CCCN(c2c(F)cc(C=CC(=O)O)cc2F)C1C
InChIInChI=1S/C16H19F2NO2/c1-10-4-3-7-19(11(10)2)16-13(17)8-12(9-14(16)18)5-6-15(20)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyLHFJYUMWDLCXPG-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.69
Rot. Bonds3

About 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid

3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 76983668) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID76983668
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
SMILESCC1CCCN(c2c(F)cc(C=CC(=O)O)cc2F)C1C
InChIInChI=1S/C16H19F2NO2/c1-10-4-3-7-19(11(10)2)16-13(17)8-12(9-14(16)18)5-6-15(20)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyLHFJYUMWDLCXPG-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]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

Related Compounds

3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
3-[4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76936253
3-[4-(azepan-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76983576
3-[4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid
CID 76987311
3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76910087
4-(2,3-dimethylpiperidin-1-yl)-2-fluorobenzoic acid
CID 115485324
(E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 106531560
3-[3,5-difluoro-4-(4-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77051996
(E)-3-[5-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 62123422
3-[4-(2-carbamoylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76910209
3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 76936234
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid (CID 76983668) is 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid is CC1CCCN(c2c(F)cc(C=CC(=O)O)cc2F)C1C.
What is the InChIKey of 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is LHFJYUMWDLCXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-10-4-3-7-19(11(10)2)16-13(17)8-12(9-14(16)18)5-6-15(20)21/h5-6,8-11H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 295.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylpiperidin-1-yl)-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76983668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).