4,4,4-trifluorobutyl hydrogen carbonate

C5H7F3O3 — CID 23442966

IUPAC4,4,4-trifluorobutyl hydrogen carbonate
SMILESO=C(O)OCCCC(F)(F)F
InChIInChI=1S/C5H7F3O3/c6-5(7,8)2-1-3-11-4(9)10/h1-3H2,(H,9,10)
InChIKeyUJEGMXFDCQSTKY-UHFFFAOYSA-N
MW172.10 g/mol
LogP2.02
Rot. Bonds3

About 4,4,4-trifluorobutyl hydrogen carbonate

4,4,4-trifluorobutyl hydrogen carbonate (PubChem CID 23442966) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl hydrogen carbonate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl hydrogen carbonate
PubChem CID23442966
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name4,4,4-trifluorobutyl hydrogen carbonate
SMILESO=C(O)OCCCC(F)(F)F
InChIInChI=1S/C5H7F3O3/c6-5(7,8)2-1-3-11-4(9)10/h1-3H2,(H,9,10)
InChIKeyUJEGMXFDCQSTKY-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl hydrogen carbonate?
The IUPAC name of 4,4,4-trifluorobutyl hydrogen carbonate (CID 23442966) is 4,4,4-trifluorobutyl hydrogen carbonate.
What is the SMILES notation for 4,4,4-trifluorobutyl hydrogen carbonate?
The canonical SMILES for 4,4,4-trifluorobutyl hydrogen carbonate is O=C(O)OCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl hydrogen carbonate?
The InChIKey is UJEGMXFDCQSTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c6-5(7,8)2-1-3-11-4(9)10/h1-3H2,(H,9,10).
What are the key properties of 4,4,4-trifluorobutyl hydrogen carbonate?
4,4,4-trifluorobutyl hydrogen carbonate has a molecular weight of 172.10 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl hydrogen carbonate is sourced from PubChem (CID 23442966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).