2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane

C15H17FO2 — CID 59407505

IUPAC2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
SMILESCc1cc(C#CCOC2CCCCO2)ccc1F
InChIInChI=1S/C15H17FO2/c1-12-11-13(7-8-14(12)16)5-4-10-18-15-6-2-3-9-17-15/h7-8,11,15H,2-3,6,9-10H2,1H3
InChIKeyIJYADFGYLYJIMV-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.03
Rot. Bonds2

About 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane

2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane (PubChem CID 59407505) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
PubChem CID59407505
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
SMILESCc1cc(C#CCOC2CCCCO2)ccc1F
InChIInChI=1S/C15H17FO2/c1-12-11-13(7-8-14(12)16)5-4-10-18-15-6-2-3-9-17-15/h7-8,11,15H,2-3,6,9-10H2,1H3
InChIKeyIJYADFGYLYJIMV-UHFFFAOYSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658
2-[3-(5-chloro-2-methoxyphenyl)prop-2-ynoxy]oxane
CID 146002899
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
2-ethyl-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyridine
CID 155226523
2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
CID 19849488
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
ethyl 6-[3-(oxan-2-yloxy)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136244
dimethyl-[3-(oxan-2-yloxy)prop-1-ynyl]-(3,3,3-trifluoropropyl)silane
CID 22717494
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane (CID 59407505) is 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane is Cc1cc(C#CCOC2CCCCO2)ccc1F.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane?
The InChIKey is IJYADFGYLYJIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2/c1-12-11-13(7-8-14(12)16)5-4-10-18-15-6-2-3-9-17-15/h7-8,11,15H,2-3,6,9-10H2,1H3.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane?
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane has a molecular weight of 248.30 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane is sourced from PubChem (CID 59407505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).