1,1,1-trifluorobutan-2-yl hydrogen carbonate

C5H7F3O3 — CID 23111929

IUPAC1,1,1-trifluorobutan-2-yl hydrogen carbonate
SMILESCCC(OC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-2-3(5(6,7)8)11-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyQXPTZCKMBHNQCL-UHFFFAOYSA-N
MW172.10 g/mol
LogP2.02
Rot. Bonds2

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

1,1,1-trifluorobutan-2-yl hydrogen carbonate (PubChem CID 23111929) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is 1,1,1-trifluorobutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1-trifluorobutan-2-yl hydrogen carbonate
PubChem CID23111929
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name1,1,1-trifluorobutan-2-yl hydrogen carbonate
SMILESCCC(OC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-2-3(5(6,7)8)11-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyQXPTZCKMBHNQCL-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2,2,3,3-Tetrafluoropropyl hydrogen carbonate
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1,2,3,3-Tetrafluoropropyl hydrogen carbonate
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2,3,3-Trifluoropropyl hydrogen carbonate
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3,3,3-Trifluoropropyl hydrogen carbonate
CID 23217870
4,4,4-Trifluorobutyl hydrogen carbonate
CID 23442966
2,2,3,3-Tetrafluorobutyl hydrogen carbonate
CID 53437011
1,1,1-Trifluoropropan-2-yl hydrogen carbonate
CID 53705378
1-Fluoropropyl hydrogen carbonate
CID 53750605
3,3,4,4,4-Pentafluorobutan-2-yl hydrogen carbonate
CID 53825482
2-Fluoropropyl hydrogen carbonate
CID 54161759

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobutan-2-yl hydrogen carbonate?
The IUPAC name of 1,1,1-trifluorobutan-2-yl hydrogen carbonate (CID 23111929) is 1,1,1-trifluorobutan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1-trifluorobutan-2-yl hydrogen carbonate?
The canonical SMILES for 1,1,1-trifluorobutan-2-yl hydrogen carbonate is CCC(OC(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobutan-2-yl hydrogen carbonate?
The InChIKey is QXPTZCKMBHNQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-2-3(5(6,7)8)11-4(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 1,1,1-trifluorobutan-2-yl hydrogen carbonate?
1,1,1-trifluorobutan-2-yl hydrogen carbonate has a molecular weight of 172.10 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobutan-2-yl hydrogen carbonate is sourced from PubChem (CID 23111929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).