prop-1-ynyl 4-fluorobenzoate

C10H7FO2 — CID 67985386

IUPACprop-1-ynyl 4-fluorobenzoate
SMILESCC#COC(=O)c1ccc(F)cc1
InChIInChI=1S/C10H7FO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,1H3
InChIKeyDUYHUHADCPDANS-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.96
Rot. Bonds1

About prop-1-ynyl 4-fluorobenzoate

prop-1-ynyl 4-fluorobenzoate (PubChem CID 67985386) has the molecular formula C10H7FO2 and a molecular weight of 178.16 g/mol. Its IUPAC name is prop-1-ynyl 4-fluorobenzoate.

Molecular Properties

Compound Nameprop-1-ynyl 4-fluorobenzoate
PubChem CID67985386
Molecular FormulaC10H7FO2
Molecular Weight178.16 g/mol
Exact Mass178.04
IUPAC Nameprop-1-ynyl 4-fluorobenzoate
SMILESCC#COC(=O)c1ccc(F)cc1
InChIInChI=1S/C10H7FO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,1H3
InChIKeyDUYHUHADCPDANS-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.96
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

CID 170307924
CID 170307924
fluoro 4-fluorobenzoate
CID 145480473
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
hex-4-yn-3-yl 4-fluorobenzoate
CID 530958
dimethylamino 4-fluorobenzoate
CID 134848619
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
but-2-yne;1-[4-(4-fluorophenyl)phenyl]ethanone
CID 157412429
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
cyclopropyl 4-fluorobenzoate
CID 126986458
ethenyl 4-fluorobenzoate
CID 54757351
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647

Frequently Asked Questions

What is the IUPAC name of prop-1-ynyl 4-fluorobenzoate?
The IUPAC name of prop-1-ynyl 4-fluorobenzoate (CID 67985386) is prop-1-ynyl 4-fluorobenzoate.
What is the SMILES notation for prop-1-ynyl 4-fluorobenzoate?
The canonical SMILES for prop-1-ynyl 4-fluorobenzoate is CC#COC(=O)c1ccc(F)cc1.
What is the InChIKey of prop-1-ynyl 4-fluorobenzoate?
The InChIKey is DUYHUHADCPDANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,1H3.
What are the key properties of prop-1-ynyl 4-fluorobenzoate?
prop-1-ynyl 4-fluorobenzoate has a molecular weight of 178.16 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynyl 4-fluorobenzoate is sourced from PubChem (CID 67985386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).