1,1-difluorobutan-2-yl hydrogen carbonate

C5H8F2O3 — CID 87091372

IUPAC1,1-difluorobutan-2-yl hydrogen carbonate
SMILESCCC(OC(=O)O)C(F)F
InChIInChI=1S/C5H8F2O3/c1-2-3(4(6)7)10-5(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyDABUVUVAHDSPAZ-UHFFFAOYSA-N
MW154.11 g/mol
LogP1.72
Rot. Bonds3

About 1,1-difluorobutan-2-yl hydrogen carbonate

1,1-difluorobutan-2-yl hydrogen carbonate (PubChem CID 87091372) has the molecular formula C5H8F2O3 and a molecular weight of 154.11 g/mol. Its IUPAC name is 1,1-difluorobutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1-difluorobutan-2-yl hydrogen carbonate
PubChem CID87091372
Molecular FormulaC5H8F2O3
Molecular Weight154.11 g/mol
Exact Mass154.04
IUPAC Name1,1-difluorobutan-2-yl hydrogen carbonate
SMILESCCC(OC(=O)O)C(F)F
InChIInChI=1S/C5H8F2O3/c1-2-3(4(6)7)10-5(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyDABUVUVAHDSPAZ-UHFFFAOYSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.11
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Isopropyl hydrogen carbonate
CID 12953231
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
1,1,1-Trifluoropropan-2-yl hydrogen carbonate
CID 53705378
3,3,4,4,4-Pentafluorobutan-2-yl hydrogen carbonate
CID 53825482
1-Fluoropropan-2-yl hydrogen carbonate
CID 54192628
1,1,1,3,3,3-Hexafluoropropan-2-yl hydrogen carbonate
CID 54414330
1,3-Difluoropropan-2-yl hydrogen carbonate
CID 54491748
2,2-Difluorobutyl hydrogen carbonate
CID 54573614
Bis(1,1,1-trifluoropropan-2-yl) carbonate
CID 57226030

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorobutan-2-yl hydrogen carbonate?
The IUPAC name of 1,1-difluorobutan-2-yl hydrogen carbonate (CID 87091372) is 1,1-difluorobutan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1-difluorobutan-2-yl hydrogen carbonate?
The canonical SMILES for 1,1-difluorobutan-2-yl hydrogen carbonate is CCC(OC(=O)O)C(F)F.
What is the InChIKey of 1,1-difluorobutan-2-yl hydrogen carbonate?
The InChIKey is DABUVUVAHDSPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O3/c1-2-3(4(6)7)10-5(8)9/h3-4H,2H2,1H3,(H,8,9).
What are the key properties of 1,1-difluorobutan-2-yl hydrogen carbonate?
1,1-difluorobutan-2-yl hydrogen carbonate has a molecular weight of 154.11 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorobutan-2-yl hydrogen carbonate is sourced from PubChem (CID 87091372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).