1-(4-fluorophenyl)pent-2-yne-1,4-diol

C11H11FO2 — CID 15701248

IUPAC1-(4-fluorophenyl)pent-2-yne-1,4-diol
SMILESCC(O)C#CC(O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,1H3
InChIKeyTWJAPPLINBYOMV-UHFFFAOYSA-N
MW194.20 g/mol
LogP1.24
Rot. Bonds1

About 1-(4-fluorophenyl)pent-2-yne-1,4-diol

1-(4-fluorophenyl)pent-2-yne-1,4-diol (PubChem CID 15701248) has the molecular formula C11H11FO2 and a molecular weight of 194.20 g/mol. Its IUPAC name is 1-(4-fluorophenyl)pent-2-yne-1,4-diol.

Molecular Properties

Compound Name1-(4-fluorophenyl)pent-2-yne-1,4-diol
PubChem CID15701248
Molecular FormulaC11H11FO2
Molecular Weight194.20 g/mol
Exact Mass194.07
IUPAC Name1-(4-fluorophenyl)pent-2-yne-1,4-diol
SMILESCC(O)C#CC(O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,1H3
InChIKeyTWJAPPLINBYOMV-UHFFFAOYSA-N
XLogP1.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 130515588
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CID 129363499
2-amino-1-(4-fluorophenyl)propan-1-ol;hydrochloride
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1-(4-fluorophenyl)-3-phenylselanylprop-2-yn-1-ol
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1-fluoro-4-propan-2-ylbenzene;2-methylpropane
CID 177367696
1-[4-(difluoromethyl)phenyl]but-2-yn-1-ol
CID 130515724
1-(4-fluorophenyl)-3-methylbutan-1-ol
CID 60797473
deuterium monohydride;1-fluoro-4-propan-2-ylbenzene
CID 167565011
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(2R)-2-(4-fluorophenyl)propan-1-ol
CID 12969934
dimethylamino-(4-fluorophenyl)methanol
CID 116909515

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)pent-2-yne-1,4-diol?
The IUPAC name of 1-(4-fluorophenyl)pent-2-yne-1,4-diol (CID 15701248) is 1-(4-fluorophenyl)pent-2-yne-1,4-diol.
What is the SMILES notation for 1-(4-fluorophenyl)pent-2-yne-1,4-diol?
The canonical SMILES for 1-(4-fluorophenyl)pent-2-yne-1,4-diol is CC(O)C#CC(O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)pent-2-yne-1,4-diol?
The InChIKey is TWJAPPLINBYOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2/c1-8(13)2-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,1H3.
What are the key properties of 1-(4-fluorophenyl)pent-2-yne-1,4-diol?
1-(4-fluorophenyl)pent-2-yne-1,4-diol has a molecular weight of 194.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)pent-2-yne-1,4-diol is sourced from PubChem (CID 15701248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).