1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate

C5H6F4O3 — CID 87246672

IUPAC1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate
SMILESCC(F)C(OC(=O)O)C(F)(F)F
InChIInChI=1S/C5H6F4O3/c1-2(6)3(5(7,8)9)12-4(10)11/h2-3H,1H3,(H,10,11)
InChIKeyUUSAVZWLUASSAF-UHFFFAOYSA-N
MW190.09 g/mol
LogP1.97
Rot. Bonds2

About 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate

1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate (PubChem CID 87246672) has the molecular formula C5H6F4O3 and a molecular weight of 190.09 g/mol. Its IUPAC name is 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate
PubChem CID87246672
Molecular FormulaC5H6F4O3
Molecular Weight190.09 g/mol
Exact Mass190.03
IUPAC Name1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate
SMILESCC(F)C(OC(=O)O)C(F)(F)F
InChIInChI=1S/C5H6F4O3/c1-2(6)3(5(7,8)9)12-4(10)11/h2-3H,1H3,(H,10,11)
InChIKeyUUSAVZWLUASSAF-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

2-Ethoxy-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 262530
Ethyl hexafluoroisopropyl carbonate
CID 54538262
1,1,1,2,2-Pentafluoropentan-3-yl carbonate
CID 57371100
2,2,3,3-Tetrafluoropropyl hydrogen carbonate
CID 20308788
1,1,1,2,2,3-Hexafluoropentan-3-yl hydrogen carbonate
CID 21263421
1,2,3,3-Tetrafluoropropyl hydrogen carbonate
CID 21435693
2,2,3,3,3-Pentafluoropropyl hydrogen carbonate
CID 22067642
Ethyl 1,1,1,2,3,3-hexafluoropropan-2-yl carbonate
CID 22104780
2,3,3-Trifluoropropyl hydrogen carbonate
CID 22169202
1,1,1-Trifluorobutan-2-yl hydrogen carbonate
CID 23111929
3,3,3-Trifluoropropyl hydrogen carbonate
CID 23217870
Fluoromethyl 1,1,1-trifluorobutan-2-yl carbonate
CID 23590305

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate?
The IUPAC name of 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate (CID 87246672) is 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate?
The canonical SMILES for 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate is CC(F)C(OC(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate?
The InChIKey is UUSAVZWLUASSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O3/c1-2(6)3(5(7,8)9)12-4(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate?
1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate has a molecular weight of 190.09 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrafluorobutan-2-yl hydrogen carbonate is sourced from PubChem (CID 87246672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).