1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine

C17H21ClFNO — CID 65201769

IUPAC1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine
SMILESFc1cc(OCCN2CCCCC2)ccc1C#CCCCl
InChIInChI=1S/C17H21ClFNO/c18-9-3-2-6-15-7-8-16(14-17(15)19)21-13-12-20-10-4-1-5-11-20/h7-8,14H,1,3-5,9-13H2
InChIKeyZHHKTMNGZGONMR-UHFFFAOYSA-N
MW309.81 g/mol
LogP3.67
Rot. Bonds5

About 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine

1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine (PubChem CID 65201769) has the molecular formula C17H21ClFNO and a molecular weight of 309.81 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine
PubChem CID65201769
Molecular FormulaC17H21ClFNO
Molecular Weight309.81 g/mol
Exact Mass309.13
IUPAC Name1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine
SMILESFc1cc(OCCN2CCCCC2)ccc1C#CCCCl
InChIInChI=1S/C17H21ClFNO/c18-9-3-2-6-15-7-8-16(14-17(15)19)21-13-12-20-10-4-1-5-11-20/h7-8,14H,1,3-5,9-13H2
InChIKeyZHHKTMNGZGONMR-UHFFFAOYSA-N
XLogP3.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine 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-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]morpholine
CID 65203091
1-[2-(4-chloro-3-fluorophenoxy)ethyl]pyrrolidine
CID 82727267
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202491
1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
CID 61494281
3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 83134389
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 65203200
3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 83134569
(1S)-1-[2-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 107719023
(1S)-1-[2-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]ethanol
CID 107720404
1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
CID 104706668
2-chloro-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910973
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine (CID 65201769) is 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine is Fc1cc(OCCN2CCCCC2)ccc1C#CCCCl.
What is the InChIKey of 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine?
The InChIKey is ZHHKTMNGZGONMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO/c18-9-3-2-6-15-7-8-16(14-17(15)19)21-13-12-20-10-4-1-5-11-20/h7-8,14H,1,3-5,9-13H2.
What are the key properties of 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine?
1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine has a molecular weight of 309.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine is sourced from PubChem (CID 65201769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).