ethyl 4-(2-fluorophenyl)but-3-ynoate

C12H11FO2 — CID 170470652

IUPACethyl 4-(2-fluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1F
InChIInChI=1S/C12H11FO2/c1-2-15-12(14)9-5-7-10-6-3-4-8-11(10)13/h3-4,6,8H,2,9H2,1H3
InChIKeyMRUFVSMZVVNIPP-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.13
Rot. Bonds2

About ethyl 4-(2-fluorophenyl)but-3-ynoate

ethyl 4-(2-fluorophenyl)but-3-ynoate (PubChem CID 170470652) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is ethyl 4-(2-fluorophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-fluorophenyl)but-3-ynoate
PubChem CID170470652
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Nameethyl 4-(2-fluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1F
InChIInChI=1S/C12H11FO2/c1-2-15-12(14)9-5-7-10-6-3-4-8-11(10)13/h3-4,6,8H,2,9H2,1H3
InChIKeyMRUFVSMZVVNIPP-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.13
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

Cinnamyl Acetate
CID 5282110
Cinnamyl propionate
CID 5355850
2-Propynoic acid, 3-phenyl-, ethyl ester
CID 91516
1-Propen-1-ol, 2-phenyl-, 1-acetate, (1E)-
CID 2753159
Styryl acetate
CID 5960065
Cinnamyl acetate, (Z)-
CID 5315912
3-Phenyl-2-propen-1-yl acetate
CID 7660
Phenylpropynoic acid methyl ester
CID 138378
1-Propen-1-ol, 2-phenyl-, 1-acetate, (1Z)-
CID 3036969
3-Phenylallyl propionate
CID 57500615
Ethyl 3-[4-(3-ethoxy-3-oxoprop-1-ynyl)phenyl]prop-2-ynoate
CID 323110
3-Butynoic acid, 4-phenyl-
CID 3014548

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluorophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-fluorophenyl)but-3-ynoate (CID 170470652) is ethyl 4-(2-fluorophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-fluorophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-fluorophenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccccc1F.
What is the InChIKey of ethyl 4-(2-fluorophenyl)but-3-ynoate?
The InChIKey is MRUFVSMZVVNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-2-15-12(14)9-5-7-10-6-3-4-8-11(10)13/h3-4,6,8H,2,9H2,1H3.
What are the key properties of ethyl 4-(2-fluorophenyl)but-3-ynoate?
ethyl 4-(2-fluorophenyl)but-3-ynoate has a molecular weight of 206.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluorophenyl)but-3-ynoate is sourced from PubChem (CID 170470652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).