[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate

C14H18FINO2+ — CID 162509328

IUPAC[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate
SMILESCC(I)C(=O)OC1(c2ccc(F)cc2)CC[NH2+]CC1
InChIInChI=1S/C14H17FINO2/c1-10(16)13(18)19-14(6-8-17-9-7-14)11-2-4-12(15)5-3-11/h2-5,10,17H,6-9H2,1H3/p+1
InChIKeyFGNXZQHDGJWTRF-UHFFFAOYSA-O
MW378.21 g/mol
LogP1.74
Rot. Bonds3

About [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate

[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate (PubChem CID 162509328) has the molecular formula C14H18FINO2+ and a molecular weight of 378.21 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate
PubChem CID162509328
Molecular FormulaC14H18FINO2+
Molecular Weight378.21 g/mol
Exact Mass378.04
IUPAC Name[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate
SMILESCC(I)C(=O)OC1(c2ccc(F)cc2)CC[NH2+]CC1
InChIInChI=1S/C14H17FINO2/c1-10(16)13(18)19-14(6-8-17-9-7-14)11-2-4-12(15)5-3-11/h2-5,10,17H,6-9H2,1H3/p+1
InChIKeyFGNXZQHDGJWTRF-UHFFFAOYSA-O
XLogP1.74
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate 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

(4-phenylpiperidin-1-ium-4-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 167315858
[4-(4-bromophenyl)piperidin-1-ium-4-yl] 2-sulfanylacetate
CID 168757977
4-(4-fluorophenyl)-4-methoxycyclohexane-1-carboxamide
CID 89478672
(2R)-2-amino-N-[1-(4-fluorophenyl)cyclopropyl]propanamide
CID 119318315
(4-phenylpiperidin-4-yl) 3-(2-iodopropanoyloxy)adamantane-1-carboxylate
CID 162508248
1-[1-(4-fluorophenyl)cyclobutyl]-2-methylpropan-1-one
CID 164836434
1-(4-fluorophenyl)-N-[(2-methylpropan-2-yl)oxy]cyclopropane-1-carboxamide
CID 82726303
bis[1-(4-fluorophenyl)cyclopropyl]methanone
CID 68859453
[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
CID 156683837
[1-(4-fluorophenyl)cyclopentyl] 5-ethenyl-2-hydroxybenzoate
CID 164974517
(2R)-2-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]propanamide
CID 119293598
1-[1-(4-fluorophenyl)cyclobutyl]-2-methylpropan-1-one;1-[1-(4-fluorophenyl)cyclohexyl]-2-methylpropan-1-one;1-[1-(4-fluorophenyl)cyclopentyl]-2-methylpropan-1-one;1-[1-(4-fluorophenyl)cyclopropyl]-2-methylpropan-1-one
CID 167684249

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate?
The IUPAC name of [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate (CID 162509328) is [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate.
What is the SMILES notation for [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate?
The canonical SMILES for [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate is CC(I)C(=O)OC1(c2ccc(F)cc2)CC[NH2+]CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate?
The InChIKey is FGNXZQHDGJWTRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17FINO2/c1-10(16)13(18)19-14(6-8-17-9-7-14)11-2-4-12(15)5-3-11/h2-5,10,17H,6-9H2,1H3/p+1.
What are the key properties of [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate?
[4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate has a molecular weight of 378.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperidin-1-ium-4-yl] 2-iodopropanoate is sourced from PubChem (CID 162509328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).