1,1,1-trifluoropentan-3-yl hydrogen carbonate

C6H9F3O3 — CID 87132429

IUPAC1,1,1-trifluoropentan-3-yl hydrogen carbonate
SMILESCCC(CC(F)(F)F)OC(=O)O
InChIInChI=1S/C6H9F3O3/c1-2-4(12-5(10)11)3-6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyDPDMZACOTSJMOY-UHFFFAOYSA-N
MW186.13 g/mol
LogP2.41
Rot. Bonds3

About 1,1,1-trifluoropentan-3-yl hydrogen carbonate

1,1,1-trifluoropentan-3-yl hydrogen carbonate (PubChem CID 87132429) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is 1,1,1-trifluoropentan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1-trifluoropentan-3-yl hydrogen carbonate
PubChem CID87132429
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Name1,1,1-trifluoropentan-3-yl hydrogen carbonate
SMILESCCC(CC(F)(F)F)OC(=O)O
InChIInChI=1S/C6H9F3O3/c1-2-4(12-5(10)11)3-6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyDPDMZACOTSJMOY-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoropentan-3-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 1,1,1-trifluoropentan-3-yl hydrogen carbonate?
The IUPAC name of 1,1,1-trifluoropentan-3-yl hydrogen carbonate (CID 87132429) is 1,1,1-trifluoropentan-3-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1-trifluoropentan-3-yl hydrogen carbonate?
The canonical SMILES for 1,1,1-trifluoropentan-3-yl hydrogen carbonate is CCC(CC(F)(F)F)OC(=O)O.
What is the InChIKey of 1,1,1-trifluoropentan-3-yl hydrogen carbonate?
The InChIKey is DPDMZACOTSJMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-2-4(12-5(10)11)3-6(7,8)9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 1,1,1-trifluoropentan-3-yl hydrogen carbonate?
1,1,1-trifluoropentan-3-yl hydrogen carbonate has a molecular weight of 186.13 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropentan-3-yl hydrogen carbonate is sourced from PubChem (CID 87132429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).