CID 101451279

C3H2F5O4 — CID 101451279

IUPAC—
SMILES[O]OC(O)(OC(F)F)C(F)(F)F
InChIInChI=1S/C3H2F5O4/c4-1(5)11-3(9,12-10)2(6,7)8/h1,9H
InChIKeyCXPNREWCVBWLDT-UHFFFAOYSA-N
MW197.03 g/mol
LogP0.80
Rot. Bonds3

About CID 101451279

CID 101451279 (PubChem CID 101451279) has the molecular formula C3H2F5O4 and a molecular weight of 197.03 g/mol.

Molecular Properties

Compound NameCID 101451279
PubChem CID101451279
Molecular FormulaC3H2F5O4
Molecular Weight197.03 g/mol
Exact Mass196.99
IUPAC Name—
SMILES[O]OC(O)(OC(F)F)C(F)(F)F
InChIInChI=1S/C3H2F5O4/c4-1(5)11-3(9,12-10)2(6,7)8/h1,9H
InChIKeyCXPNREWCVBWLDT-UHFFFAOYSA-N
XLogP0.80
TPSA58.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.03
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 101451279?
The IUPAC name of CID 101451279 (CID 101451279) is not available.
What is the SMILES notation for CID 101451279?
The canonical SMILES for CID 101451279 is [O]OC(O)(OC(F)F)C(F)(F)F.
What is the InChIKey of CID 101451279?
The InChIKey is CXPNREWCVBWLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F5O4/c4-1(5)11-3(9,12-10)2(6,7)8/h1,9H.
What are the key properties of CID 101451279?
CID 101451279 has a molecular weight of 197.03 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101451279 is sourced from PubChem (CID 101451279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).