4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol

C16H21FO2 — CID 82923384

IUPAC4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
SMILESCCC(CC)COc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H21FO2/c1-3-13(4-2)12-19-16-10-14(7-5-6-8-18)9-15(17)11-16/h9-11,13,18H,3-4,6,8,12H2,1-2H3
InChIKeyPBTRCKYWEAFERB-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.37
Rot. Bonds6

About 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol

4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 82923384) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
PubChem CID82923384
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Name4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
SMILESCCC(CC)COc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H21FO2/c1-3-13(4-2)12-19-16-10-14(7-5-6-8-18)9-15(17)11-16/h9-11,13,18H,3-4,6,8,12H2,1-2H3
InChIKeyPBTRCKYWEAFERB-UHFFFAOYSA-N
XLogP3.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741
4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 81325821
4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 81326442
4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
CID 103411409
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
CID 81326130
4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79710714
4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol
CID 82878157
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
4-[3-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 116523040
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 81325820

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol (CID 82923384) is 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol is CCC(CC)COc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is PBTRCKYWEAFERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-3-13(4-2)12-19-16-10-14(7-5-6-8-18)9-15(17)11-16/h9-11,13,18H,3-4,6,8,12H2,1-2H3.
What are the key properties of 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol?
4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 264.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 82923384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).