1-fluorobutan-2-yl hydrogen carbonate

C5H9FO3 — CID 87091241

IUPAC1-fluorobutan-2-yl hydrogen carbonate
SMILESCCC(CF)OC(=O)O
InChIInChI=1S/C5H9FO3/c1-2-4(3-6)9-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyTTYRTWNZPNCLPT-UHFFFAOYSA-N
MW136.12 g/mol
LogP1.43
Rot. Bonds3

About 1-fluorobutan-2-yl hydrogen carbonate

1-fluorobutan-2-yl hydrogen carbonate (PubChem CID 87091241) has the molecular formula C5H9FO3 and a molecular weight of 136.12 g/mol. Its IUPAC name is 1-fluorobutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1-fluorobutan-2-yl hydrogen carbonate
PubChem CID87091241
Molecular FormulaC5H9FO3
Molecular Weight136.12 g/mol
Exact Mass136.05
IUPAC Name1-fluorobutan-2-yl hydrogen carbonate
SMILESCCC(CF)OC(=O)O
InChIInChI=1S/C5H9FO3/c1-2-4(3-6)9-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyTTYRTWNZPNCLPT-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.12
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-fluorobutan-2-yl 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-fluorobutan-2-yl hydrogen carbonate?
The IUPAC name of 1-fluorobutan-2-yl hydrogen carbonate (CID 87091241) is 1-fluorobutan-2-yl hydrogen carbonate.
What is the SMILES notation for 1-fluorobutan-2-yl hydrogen carbonate?
The canonical SMILES for 1-fluorobutan-2-yl hydrogen carbonate is CCC(CF)OC(=O)O.
What is the InChIKey of 1-fluorobutan-2-yl hydrogen carbonate?
The InChIKey is TTYRTWNZPNCLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3/c1-2-4(3-6)9-5(7)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 1-fluorobutan-2-yl hydrogen carbonate?
1-fluorobutan-2-yl hydrogen carbonate has a molecular weight of 136.12 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutan-2-yl hydrogen carbonate is sourced from PubChem (CID 87091241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).