4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol

C14H17FO2 — CID 81325741

IUPAC4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
SMILESCCCCOc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C14H17FO2/c1-2-3-8-17-14-10-12(6-4-5-7-16)9-13(15)11-14/h9-11,16H,2-3,5,7-8H2,1H3
InChIKeyROARYAYRGCYVKI-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.74
Rot. Bonds5

About 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol

4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol (PubChem CID 81325741) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
PubChem CID81325741
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
SMILESCCCCOc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C14H17FO2/c1-2-3-8-17-14-10-12(6-4-5-7-16)9-13(15)11-14/h9-11,16H,2-3,5,7-8H2,1H3
InChIKeyROARYAYRGCYVKI-UHFFFAOYSA-N
XLogP2.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 81325821
4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
CID 103411409
4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 81326442
4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 82923384
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
CID 81326130
3-[3-fluoro-5-(2-propoxyethoxy)phenyl]prop-2-yn-1-ol
CID 106455448
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
3-[3-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326195
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol?
The IUPAC name of 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol (CID 81325741) is 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol is CCCCOc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol?
The InChIKey is ROARYAYRGCYVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-2-3-8-17-14-10-12(6-4-5-7-16)9-13(15)11-14/h9-11,16H,2-3,5,7-8H2,1H3.
What are the key properties of 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol?
4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol has a molecular weight of 236.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol is sourced from PubChem (CID 81325741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).