5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate

C7H9F5O3 — CID 87131928

IUPAC5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate
SMILESCCC(CC(F)(F)C(F)(F)F)OC(=O)O
InChIInChI=1S/C7H9F5O3/c1-2-4(15-5(13)14)3-6(8,9)7(10,11)12/h4H,2-3H2,1H3,(H,13,14)
InChIKeyGORXOBLTLZWRBT-UHFFFAOYSA-N
MW236.14 g/mol
LogP3.05
Rot. Bonds4

About 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate

5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate (PubChem CID 87131928) has the molecular formula C7H9F5O3 and a molecular weight of 236.14 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate
PubChem CID87131928
Molecular FormulaC7H9F5O3
Molecular Weight236.14 g/mol
Exact Mass236.05
IUPAC Name5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate
SMILESCCC(CC(F)(F)C(F)(F)F)OC(=O)O
InChIInChI=1S/C7H9F5O3/c1-2-4(15-5(13)14)3-6(8,9)7(10,11)12/h4H,2-3H2,1H3,(H,13,14)
InChIKeyGORXOBLTLZWRBT-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5,6,6,6-pentafluorohexan-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

Related Compounds

3,3,4,4,4-Pentafluorobutan-2-yl hydrogen carbonate
CID 53825482
2,2,3,3,4,4,5,5-Octafluorohexyl hydrogen carbonate
CID 57136563
1,1,1,2,2-Pentafluoropentan-3-yl hydrogen carbonate
CID 57371101
1,1-Difluorobutan-2-yl hydrogen carbonate
CID 87091372
1,1,1-Trifluoropentan-2-yl hydrogen carbonate
CID 87131830
6-Fluorohexan-3-yl hydrogen carbonate
CID 87131877
Bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate
CID 87131927
Bis(1,1,1-trifluorohexan-3-yl) carbonate
CID 87132010
1,1,1-Trifluorohexan-3-yl hydrogen carbonate
CID 87132011
1,1,1,4,4,5,5,5-Octafluoropentan-2-yl hydrogen carbonate
CID 87132084
5,5-Difluoropentan-2-yl hydrogen carbonate
CID 87132090
Bis(4,4,5,5,5-pentafluoropentan-2-yl) carbonate
CID 87132116

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate?
The IUPAC name of 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate (CID 87131928) is 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate.
What is the SMILES notation for 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate?
The canonical SMILES for 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate is CCC(CC(F)(F)C(F)(F)F)OC(=O)O.
What is the InChIKey of 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate?
The InChIKey is GORXOBLTLZWRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O3/c1-2-4(15-5(13)14)3-6(8,9)7(10,11)12/h4H,2-3H2,1H3,(H,13,14).
What are the key properties of 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate?
5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate has a molecular weight of 236.14 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohexan-3-yl hydrogen carbonate is sourced from PubChem (CID 87131928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).