1-fluorobut-2-enyl hydrogen carbonate

C5H7FO3 — CID 154021645

IUPAC1-fluorobut-2-enyl hydrogen carbonate
SMILESCC=CC(F)OC(=O)O
InChIInChI=1S/C5H7FO3/c1-2-3-4(6)9-5(7)8/h2-4H,1H3,(H,7,8)
InChIKeyPYNFUVAZWYGJFR-UHFFFAOYSA-N
MW134.11 g/mol
LogP1.55
Rot. Bonds2

About 1-fluorobut-2-enyl hydrogen carbonate

1-fluorobut-2-enyl hydrogen carbonate (PubChem CID 154021645) has the molecular formula C5H7FO3 and a molecular weight of 134.11 g/mol. Its IUPAC name is 1-fluorobut-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name1-fluorobut-2-enyl hydrogen carbonate
PubChem CID154021645
Molecular FormulaC5H7FO3
Molecular Weight134.11 g/mol
Exact Mass134.04
IUPAC Name1-fluorobut-2-enyl hydrogen carbonate
SMILESCC=CC(F)OC(=O)O
InChIInChI=1S/C5H7FO3/c1-2-3-4(6)9-5(7)8/h2-4H,1H3,(H,7,8)
InChIKeyPYNFUVAZWYGJFR-UHFFFAOYSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-fluorobut-2-enyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluorobut-2-enyl hydrogen carbonate?
The IUPAC name of 1-fluorobut-2-enyl hydrogen carbonate (CID 154021645) is 1-fluorobut-2-enyl hydrogen carbonate.
What is the SMILES notation for 1-fluorobut-2-enyl hydrogen carbonate?
The canonical SMILES for 1-fluorobut-2-enyl hydrogen carbonate is CC=CC(F)OC(=O)O.
What is the InChIKey of 1-fluorobut-2-enyl hydrogen carbonate?
The InChIKey is PYNFUVAZWYGJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO3/c1-2-3-4(6)9-5(7)8/h2-4H,1H3,(H,7,8).
What are the key properties of 1-fluorobut-2-enyl hydrogen carbonate?
1-fluorobut-2-enyl hydrogen carbonate has a molecular weight of 134.11 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobut-2-enyl hydrogen carbonate is sourced from PubChem (CID 154021645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).