3,3,3-trifluoropropyl hydrogen carbonate

C4H5F3O3 — CID 23217870

IUPAC3,3,3-trifluoropropyl hydrogen carbonate
SMILESO=C(O)OCCC(F)(F)F
InChIInChI=1S/C4H5F3O3/c5-4(6,7)1-2-10-3(8)9/h1-2H2,(H,8,9)
InChIKeyNIDAYXQNTRODPA-UHFFFAOYSA-N
MW158.07 g/mol
LogP1.63
Rot. Bonds2

About 3,3,3-trifluoropropyl hydrogen carbonate

3,3,3-trifluoropropyl hydrogen carbonate (PubChem CID 23217870) has the molecular formula C4H5F3O3 and a molecular weight of 158.07 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl hydrogen carbonate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl hydrogen carbonate
PubChem CID23217870
Molecular FormulaC4H5F3O3
Molecular Weight158.07 g/mol
Exact Mass158.02
IUPAC Name3,3,3-trifluoropropyl hydrogen carbonate
SMILESO=C(O)OCCC(F)(F)F
InChIInChI=1S/C4H5F3O3/c5-4(6,7)1-2-10-3(8)9/h1-2H2,(H,8,9)
InChIKeyNIDAYXQNTRODPA-UHFFFAOYSA-N
XLogP1.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

Analyze 3,3,3-trifluoropropyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl hydrogen carbonate?
The IUPAC name of 3,3,3-trifluoropropyl hydrogen carbonate (CID 23217870) is 3,3,3-trifluoropropyl hydrogen carbonate.
What is the SMILES notation for 3,3,3-trifluoropropyl hydrogen carbonate?
The canonical SMILES for 3,3,3-trifluoropropyl hydrogen carbonate is O=C(O)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl hydrogen carbonate?
The InChIKey is NIDAYXQNTRODPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3/c5-4(6,7)1-2-10-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 3,3,3-trifluoropropyl hydrogen carbonate?
3,3,3-trifluoropropyl hydrogen carbonate has a molecular weight of 158.07 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl hydrogen carbonate is sourced from PubChem (CID 23217870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).