3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine

C16H13ClFNO — CID 114675498

IUPAC3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine
SMILESFc1ccc(C#CCCl)cc1OCCc1cccnc1
InChIInChI=1S/C16H13ClFNO/c17-8-1-3-13-5-6-15(18)16(11-13)20-10-7-14-4-2-9-19-12-14/h2,4-6,9,11-12H,7-8,10H2
InChIKeyOKZFJLNKNHESEW-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.43
Rot. Bonds4

About 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine

3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine (PubChem CID 114675498) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine.

Molecular Properties

Compound Name3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine
PubChem CID114675498
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine
SMILESFc1ccc(C#CCCl)cc1OCCc1cccnc1
InChIInChI=1S/C16H13ClFNO/c17-8-1-3-13-5-6-15(18)16(11-13)20-10-7-14-4-2-9-19-12-14/h2,4-6,9,11-12H,7-8,10H2
InChIKeyOKZFJLNKNHESEW-UHFFFAOYSA-N
XLogP3.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.43
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'}

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Related Compounds

4-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]pyridine
CID 114675436
5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012928
[4-fluoro-3-(2-pyridin-3-ylethoxy)phenyl]boronic acid
CID 114674747
3-[3-methyl-4-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63262710
2,5-difluoro-4-(2-pyridin-3-ylethoxy)aniline
CID 63598649
3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine
CID 63262801
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
4-chloro-2-(2-pyridin-3-ylethoxy)aniline
CID 63264708
5-chloro-2-(2-pyridin-3-ylethoxy)benzaldehyde
CID 63262865
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
3-fluoro-4-(2-pyridin-3-ylethoxy)benzaldehyde
CID 107689567

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine?
The IUPAC name of 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine (CID 114675498) is 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine.
What is the SMILES notation for 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine?
The canonical SMILES for 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine is Fc1ccc(C#CCCl)cc1OCCc1cccnc1.
What is the InChIKey of 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine?
The InChIKey is OKZFJLNKNHESEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c17-8-1-3-13-5-6-15(18)16(11-13)20-10-7-14-4-2-9-19-12-14/h2,4-6,9,11-12H,7-8,10H2.
What are the key properties of 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine?
3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine has a molecular weight of 289.74 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine is sourced from PubChem (CID 114675498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).