(3-ethynylphenyl) carbonofluoridate

C9H5FO2 — CID 145368257

IUPAC(3-ethynylphenyl) carbonofluoridate
SMILESC#Cc1cccc(OC(=O)F)c1
InChIInChI=1S/C9H5FO2/c1-2-7-4-3-5-8(6-7)12-9(10)11/h1,3-6H
InChIKeyQQCKZCRDWFPFBH-UHFFFAOYSA-N
MW164.13 g/mol
LogP2.14
Rot. Bonds1

About (3-ethynylphenyl) carbonofluoridate

(3-ethynylphenyl) carbonofluoridate (PubChem CID 145368257) has the molecular formula C9H5FO2 and a molecular weight of 164.13 g/mol. Its IUPAC name is (3-ethynylphenyl) carbonofluoridate.

Molecular Properties

Compound Name(3-ethynylphenyl) carbonofluoridate
PubChem CID145368257
Molecular FormulaC9H5FO2
Molecular Weight164.13 g/mol
Exact Mass164.03
IUPAC Name(3-ethynylphenyl) carbonofluoridate
SMILESC#Cc1cccc(OC(=O)F)c1
InChIInChI=1S/C9H5FO2/c1-2-7-4-3-5-8(6-7)12-9(10)11/h1,3-6H
InChIKeyQQCKZCRDWFPFBH-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.13
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl) carbonofluoridate?
The IUPAC name of (3-ethynylphenyl) carbonofluoridate (CID 145368257) is (3-ethynylphenyl) carbonofluoridate.
What is the SMILES notation for (3-ethynylphenyl) carbonofluoridate?
The canonical SMILES for (3-ethynylphenyl) carbonofluoridate is C#Cc1cccc(OC(=O)F)c1.
What is the InChIKey of (3-ethynylphenyl) carbonofluoridate?
The InChIKey is QQCKZCRDWFPFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO2/c1-2-7-4-3-5-8(6-7)12-9(10)11/h1,3-6H.
What are the key properties of (3-ethynylphenyl) carbonofluoridate?
(3-ethynylphenyl) carbonofluoridate has a molecular weight of 164.13 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl) carbonofluoridate is sourced from PubChem (CID 145368257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).