1,1-difluoroethyl hydrogen carbonate

C3H4F2O3 — CID 54435782

IUPAC1,1-difluoroethyl hydrogen carbonate
SMILESCC(F)(F)OC(=O)O
InChIInChI=1S/C3H4F2O3/c1-3(4,5)8-2(6)7/h1H3,(H,6,7)
InChIKeyWKQAQRPGDUVGQN-UHFFFAOYSA-N
MW126.06 g/mol
LogP1.29
Rot. Bonds1

About 1,1-difluoroethyl hydrogen carbonate

1,1-difluoroethyl hydrogen carbonate (PubChem CID 54435782) has the molecular formula C3H4F2O3 and a molecular weight of 126.06 g/mol. Its IUPAC name is 1,1-difluoroethyl hydrogen carbonate.

Molecular Properties

Compound Name1,1-difluoroethyl hydrogen carbonate
PubChem CID54435782
Molecular FormulaC3H4F2O3
Molecular Weight126.06 g/mol
Exact Mass126.01
IUPAC Name1,1-difluoroethyl hydrogen carbonate
SMILESCC(F)(F)OC(=O)O
InChIInChI=1S/C3H4F2O3/c1-3(4,5)8-2(6)7/h1H3,(H,6,7)
InChIKeyWKQAQRPGDUVGQN-UHFFFAOYSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.06
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethyl hydrogen carbonate?
The IUPAC name of 1,1-difluoroethyl hydrogen carbonate (CID 54435782) is 1,1-difluoroethyl hydrogen carbonate.
What is the SMILES notation for 1,1-difluoroethyl hydrogen carbonate?
The canonical SMILES for 1,1-difluoroethyl hydrogen carbonate is CC(F)(F)OC(=O)O.
What is the InChIKey of 1,1-difluoroethyl hydrogen carbonate?
The InChIKey is WKQAQRPGDUVGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F2O3/c1-3(4,5)8-2(6)7/h1H3,(H,6,7).
What are the key properties of 1,1-difluoroethyl hydrogen carbonate?
1,1-difluoroethyl hydrogen carbonate has a molecular weight of 126.06 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl hydrogen carbonate is sourced from PubChem (CID 54435782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).