3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol

C14H17FO2 — CID 114675177

IUPAC3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
SMILESCCCCCOc1cc(C#CCO)ccc1F
InChIInChI=1S/C14H17FO2/c1-2-3-4-10-17-14-11-12(6-5-9-16)7-8-13(14)15/h7-8,11,16H,2-4,9-10H2,1H3
InChIKeyVDOVNHHVFFHZRL-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.74
Rot. Bonds5

About 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol

3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol (PubChem CID 114675177) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
PubChem CID114675177
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
SMILESCCCCCOc1cc(C#CCO)ccc1F
InChIInChI=1S/C14H17FO2/c1-2-3-4-10-17-14-11-12(6-5-9-16)7-8-13(14)15/h7-8,11,16H,2-4,9-10H2,1H3
InChIKeyVDOVNHHVFFHZRL-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

3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol
CID 114675198
3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 114675273
3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
CID 114675221
3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
CID 114675253
3-[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675290
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1,4-difluoro-2-hexoxybenzene
CID 23437312
3-[4-fluoro-3-[(6-methoxy-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675166
3-[4-fluoro-3-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 114675226
3-(3,4-diethoxyphenyl)prop-2-yn-1-ol
CID 60799677
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol (CID 114675177) is 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol is CCCCCOc1cc(C#CCO)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol?
The InChIKey is VDOVNHHVFFHZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-2-3-4-10-17-14-11-12(6-5-9-16)7-8-13(14)15/h7-8,11,16H,2-4,9-10H2,1H3.
What are the key properties of 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol?
3-(4-fluoro-3-pentoxyphenyl)prop-2-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 3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 114675177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).