1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate

C5HF9O3 — CID 18000074

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate
SMILESO=C(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5HF9O3/c6-2(7,4(10,11)12)3(8,9)5(13,14)17-1(15)16/h(H,15,16)
InChIKeyMPGYGCPQYOXYRV-UHFFFAOYSA-N
MW280.04 g/mol
LogP3.11
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate

1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate (PubChem CID 18000074) has the molecular formula C5HF9O3 and a molecular weight of 280.04 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate
PubChem CID18000074
Molecular FormulaC5HF9O3
Molecular Weight280.04 g/mol
Exact Mass279.98
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate
SMILESO=C(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5HF9O3/c6-2(7,4(10,11)12)3(8,9)5(13,14)17-1(15)16/h(H,15,16)
InChIKeyMPGYGCPQYOXYRV-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate (CID 18000074) is 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate is O=C(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate?
The InChIKey is MPGYGCPQYOXYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF9O3/c6-2(7,4(10,11)12)3(8,9)5(13,14)17-1(15)16/h(H,15,16).
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate?
1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate has a molecular weight of 280.04 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutyl hydrogen carbonate is sourced from PubChem (CID 18000074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).