2-(trifluoromethoxy)ethyl hydrogen carbonate

C4H5F3O4 — CID 154468080

IUPAC2-(trifluoromethoxy)ethyl hydrogen carbonate
SMILESO=C(O)OCCOC(F)(F)F
InChIInChI=1S/C4H5F3O4/c5-4(6,7)11-2-1-10-3(8)9/h1-2H2,(H,8,9)
InChIKeyPZDHVDPFJCTRAC-UHFFFAOYSA-N
MW174.07 g/mol
LogP1.22
Rot. Bonds3

About 2-(trifluoromethoxy)ethyl hydrogen carbonate

2-(trifluoromethoxy)ethyl hydrogen carbonate (PubChem CID 154468080) has the molecular formula C4H5F3O4 and a molecular weight of 174.07 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl hydrogen carbonate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl hydrogen carbonate
PubChem CID154468080
Molecular FormulaC4H5F3O4
Molecular Weight174.07 g/mol
Exact Mass174.01
IUPAC Name2-(trifluoromethoxy)ethyl hydrogen carbonate
SMILESO=C(O)OCCOC(F)(F)F
InChIInChI=1S/C4H5F3O4/c5-4(6,7)11-2-1-10-3(8)9/h1-2H2,(H,8,9)
InChIKeyPZDHVDPFJCTRAC-UHFFFAOYSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.07
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethane-1,2-diyl bis(hydrogen carbonate)
CID 18183683
2,2-Difluoroethyl hydrogen carbonate
CID 21263419
2,3,3-Trifluoropropyl hydrogen carbonate
CID 22169202
3,3,3-Trifluoropropyl hydrogen carbonate
CID 23217870
[2,2-Difluoro-2-(fluoromethoxy)ethoxy]-difluoromethanol
CID 23379719
(2-Carboxyoxy-1,1-difluoroethyl) hydrogen carbonate
CID 67053530
(3-Carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
CID 87090974
3,3-Difluoropropyl hydrogen carbonate
CID 87132193
1,3,3-Trifluoropropyl hydrogen carbonate
CID 87132373
(2-Carboxyoxy-1,2-difluoroethyl) hydrogen carbonate
CID 87143992
(2-Carboxyoxy-1,1,2-trifluoroethyl) hydrogen carbonate
CID 87144516
(2-Carboxyoxy-1-fluoroethyl) hydrogen carbonate
CID 87150454

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl hydrogen carbonate?
The IUPAC name of 2-(trifluoromethoxy)ethyl hydrogen carbonate (CID 154468080) is 2-(trifluoromethoxy)ethyl hydrogen carbonate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl hydrogen carbonate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl hydrogen carbonate is O=C(O)OCCOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl hydrogen carbonate?
The InChIKey is PZDHVDPFJCTRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4/c5-4(6,7)11-2-1-10-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 2-(trifluoromethoxy)ethyl hydrogen carbonate?
2-(trifluoromethoxy)ethyl hydrogen carbonate has a molecular weight of 174.07 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl hydrogen carbonate is sourced from PubChem (CID 154468080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).