1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate

C5H6F4O3 — CID 87246671

IUPAC1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate
SMILESO=C(O)OC(CCF)C(F)(F)F
InChIInChI=1S/C5H6F4O3/c6-2-1-3(5(7,8)9)12-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyNJWXITQLWZXRPU-UHFFFAOYSA-N
MW190.09 g/mol
LogP1.97
Rot. Bonds3

About 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate

1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate (PubChem CID 87246671) has the molecular formula C5H6F4O3 and a molecular weight of 190.09 g/mol. Its IUPAC name is 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate
PubChem CID87246671
Molecular FormulaC5H6F4O3
Molecular Weight190.09 g/mol
Exact Mass190.03
IUPAC Name1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate
SMILESO=C(O)OC(CCF)C(F)(F)F
InChIInChI=1S/C5H6F4O3/c6-2-1-3(5(7,8)9)12-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyNJWXITQLWZXRPU-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.09
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate?
The IUPAC name of 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate (CID 87246671) is 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate?
The canonical SMILES for 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate is O=C(O)OC(CCF)C(F)(F)F.
What is the InChIKey of 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate?
The InChIKey is NJWXITQLWZXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O3/c6-2-1-3(5(7,8)9)12-4(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate?
1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate has a molecular weight of 190.09 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4-tetrafluorobutan-2-yl hydrogen carbonate is sourced from PubChem (CID 87246671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).