1,1,3-trifluoropropyl hydrogen carbonate

C4H5F3O3 — CID 87132148

IUPAC1,1,3-trifluoropropyl hydrogen carbonate
SMILESO=C(O)OC(F)(F)CCF
InChIInChI=1S/C4H5F3O3/c5-2-1-4(6,7)10-3(8)9/h1-2H2,(H,8,9)
InChIKeyJYIJCQNYTLCYEX-UHFFFAOYSA-N
MW158.07 g/mol
LogP1.63
Rot. Bonds3

About 1,1,3-trifluoropropyl hydrogen carbonate

1,1,3-trifluoropropyl hydrogen carbonate (PubChem CID 87132148) has the molecular formula C4H5F3O3 and a molecular weight of 158.07 g/mol. Its IUPAC name is 1,1,3-trifluoropropyl hydrogen carbonate.

Molecular Properties

Compound Name1,1,3-trifluoropropyl hydrogen carbonate
PubChem CID87132148
Molecular FormulaC4H5F3O3
Molecular Weight158.07 g/mol
Exact Mass158.02
IUPAC Name1,1,3-trifluoropropyl hydrogen carbonate
SMILESO=C(O)OC(F)(F)CCF
InChIInChI=1S/C4H5F3O3/c5-2-1-4(6,7)10-3(8)9/h1-2H2,(H,8,9)
InChIKeyJYIJCQNYTLCYEX-UHFFFAOYSA-N
XLogP1.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trifluoropropyl hydrogen carbonate?
The IUPAC name of 1,1,3-trifluoropropyl hydrogen carbonate (CID 87132148) is 1,1,3-trifluoropropyl hydrogen carbonate.
What is the SMILES notation for 1,1,3-trifluoropropyl hydrogen carbonate?
The canonical SMILES for 1,1,3-trifluoropropyl hydrogen carbonate is O=C(O)OC(F)(F)CCF.
What is the InChIKey of 1,1,3-trifluoropropyl hydrogen carbonate?
The InChIKey is JYIJCQNYTLCYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3/c5-2-1-4(6,7)10-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 1,1,3-trifluoropropyl hydrogen carbonate?
1,1,3-trifluoropropyl hydrogen carbonate has a molecular weight of 158.07 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trifluoropropyl hydrogen carbonate is sourced from PubChem (CID 87132148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).